On the existence of impurity bound excitons in one-dimensional systems with zero range interactions
Jonas Have, Hynek Kovarik, Thomas G. Pedersen, Horia D. Cornean

TL;DR
This paper investigates the existence of impurity bound excitons in a one-dimensional quantum system with zero-range interactions, revealing conditions for bound state formation and their energy dependence on impurity charge.
Contribution
It provides a rigorous analysis of bound state existence in a 1D Schrödinger operator with zero-range potentials, including explicit energy asymptotics for small impurity charges.
Findings
Existence of a unique bound state for small impurity charge with energy proportional to ppa^4
No bound states exist when impurity charge exceeds a critical value
Explicit calculation of the leading coefficient in the energy expansion
Abstract
We consider a three-body one-dimensional Schr\"odinger operator with zero range potentials, which models a positive impurity with charge interacting with an exciton. We study the existence of discrete eigenvalues as is varied. On one hand, we show that for sufficiently small there exists a unique bound state whose binding energy behaves like , and we explicitly compute its leading coefficient. On the other hand, if is larger than some critical value then the system has no bound states.
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On the existence of impurity bound excitons in one-dimensional systems with zero range interactions
Jonas Have
Department of Mathematical Sciences, Aalborg University
Department of Physics and Nanotechnology, Aalborg University
Hynek Kovařík
DICATAM, Sezione di Matematica, Università degli studi di Brescia
Thomas G. Pedersen
Department of Physics and Nanotechnology, Aalborg University
Horia D. Cornean
Department of Mathematical Sciences, Aalborg University
Abstract
We consider a three-body one-dimensional Schrödinger operator with zero range potentials, which models a positive impurity with charge interacting with an exciton. We study the existence of discrete eigenvalues as is varied. On one hand, we show that for sufficiently small there exists a unique bound state whose binding energy behaves like , and we explicitly compute its leading coefficient. On the other hand, if is larger than some critical value then the system has no bound states.
1 Introduction
In this paper we consider a system of three one-dimensional non-relativistic quantum particles with zero range interactions. The system models an impurity interacting with an exciton, which is a pair made of an electron and a hole in either a semiconductor or an insulator. We want to give a rigorous description of the existence of bound states in the cases where the impurity has either a small or a large charge. In the small charge case we prove the existence of a non-degenerate groundstate, we explicitly compute its leading order behavior and compare it to numerical calculations. In the case of a large impurity charge we prove the existence of a critical charge above which the discrete spectrum is absent, and we compute it numerically. The proofs of our main results are based on a combined application of the Feshbach inversion formula and the Birman-Schwinger principle.
The bound states of a helium like system with two negatively charged particles and a positively charged nucleus interaction through zero range potentials were previously examined in [1] and in [2], while the bound states of a system with a negatively charged particle and two positively charged particles with infinite mass were examined in [3]. Also, the spectral properties of the similar, but more realistic, three-body Coulomb systems in three dimensions have been examined in [4, 5, 6].
The choice of Coulomb interaction potential in one-dimensional systems is a non-trivial one. The Schrödinger operator for the one-dimensional hydrogen atom with the Coulomb potential is not essentially self-adjoint but has an infinite number of self-adjoint extensions, and the choice of extension and corresponding spectral properties are still the subject of active research[7, 8, 9]. Other options are to modify the Coulomb potential to get rid of the singularity[10] or use zero range interactions, as used in the present paper. One-dimensional systems and zero range interactions might seem unphysical, but in many cases they can be used as toy models in order to avoid complicated numerical computations. In fact some three-dimensional Coulomb systems and one-dimensional systems with zero range interactions share important spectral properties. A classical example is the analogy between the one-dimensional hydrogen atom and the true three-dimensional hydrogen atom as described in [11].
Also, such simplified models naturally emerge as effective models for higher-dimensional systems submitted to various forms of confinement, like for example the one-dimensional effective models for excitons in carbon nanotubes in [12, 13] , one-dimensional models of optical response in one-dimensional semiconductors in [14], and the effective model for atoms in strong magnetic fields in [15, 16]. In a similar fashion, the system we consider in this paper can be interpreted as a model for impurity bound excitons in a one-dimensional semiconductor using the Wannier model. Excitonic effects are known to have a significant impact on the optical properties of semiconductors[17], especially in one- and two-dimensional semiconductors where the reduced screening leads to large exciton binding energies compared to the bandgap. For a thorough introduction to systems with zero range potentials we refer to the book in [18].
The paper is structured as follows. In Section 2 we present the model and comment on the main results of the paper. In Section 3 we specify the framework and introduce some important notation. In Section 4 we prove our first main result, namely that there exists a single discrete eigenvalue for sufficiently small impurity charge. In Sections 5 and 6 we prove our second main result about the disappearance of the discrete spectrum if becomes supercritical.
2 The Model and The Main Results
Consider the system of two equal but oppositely charged particles with charge and mass , and an impurity with charge and mass . Let denote the mass fraction, . Using relative atomic coordinates and removing its center of the mass, the system is formally described by the Schrödinger operator
[TABLE]
on , where is the two-dimensional Laplace operator, is the Dirac delta distribution.
The discrete spectrum of corresponds to impurity localized excitons. In the following we state our results regarding the discrete spectrum of and prove them in Secs. 4, 5, and 6. The situation is sketched in Figure 1a where we see the ground state energy and the essential spectrum for . The essential spectrum of will be derived in Section 3, but as illustrated by the shaded area in the figure, its bottom stays equal to on the closed interval , while for larger it equals .
The first result concerns the existence and behaviour of a discrete eigenvalue of when .
Theorem 2.1**.**
If is sufficiently small, the operator has precisely one discrete eigenvalue and its leading order behaviour is:
[TABLE]
Furthermore, the energy is non-degenerate and decreasing if , hence the operator has at least one discrete eigenvalue on this interval.
The behaviour of the leading order of (for sufficiently small) equals the weak coupling asymptotic of the ground state energy of one-dimensional Schrödinger operators with zero-mean potentials as was shown in [19]. Also, the binding requirement (that should be sufficiently small) is similar to one of the two binding requirements that were found in [5] for the three-dimensional Coulomb system.
In Figure 1b the leading behavior of the discrete eigenvalue given in Theorem 2.1 is compared to a numerical calculation of the smallest discrete eigenvalue of . The numerical calculations are done using a similar method to what was presented in [1]. The figure shows that they agree well for below .
The results can be generalized to hold for as well. If is sufficiently small the operator has a single discrete eigenvalue, and the leading behavior of this discrete eigenvalue is calculated to be
[TABLE]
where
[TABLE]
when . The solution can be extended to the range by choosing another branch of .
For we have the following results.
Theorem 2.2**.**
Let be the self-adjoint operator formally described by
[TABLE]
on . Given any there exists such that has no discrete eigenvalues for all . Furthermore, given any there exists some such that has at least one discrete eigenvalue for all .
As a consequence of the previous two theorems we will also prove the following corollary:
Corollary 2.3**.**
Let be the operator in (2.1). Then there exists a critical charge of the impurity, which we will denote , such that the discrete spectrum of is non-empty for all and empty for .
Using numerical simulations to calculate the smallest discrete eigenvalue of we see that at the ground state energy hits the essential spectrum. Thus, we expect that the true is close to . In Figure 2 a numerical calculation of the critical charge is plotted against the mass fraction . We see that as the mass of the impurity decreases the critical charge is increased, and thus bound states exists for impurities with larger charges. We have also plotted the coefficient in (2.3) against the mass fraction, and we see that the coefficient decreases as the mass of the impurity decreases.
3 The Framework
In this section we introduce the framework we use to study the discrete spectrum of . This framework has been used in [20, 2], and we refer to those papers for more details.
We define as the unique self-adjoint operator associated to the sesqui-linear form
[TABLE]
on , where is the Sobolev space of first order and is the matrix
[TABLE]
Let and let be a unit vector. We define the trace operator by . Let us write as an operator defined on with values in , where is the canonical basis in and . Then is
[TABLE]
where .
As a direct application of the Hunziker - Van Winter - Zhislin (HVZ) theorem[21] and a consequence of the signs of the potential terms in (2.1) the following lemma holds.
Lemma 3.1**.**
The essential spectrum of is
[TABLE]
The essential spectrum of is illustrated by the shaded area in Figure 1a. Write the operator in (2.1) as , where
[TABLE]
If denotes the full resolvent operator and denotes the resolvent , then by Krein’s formula
[TABLE]
Define:
[TABLE]
It can be shown that belongs to the discrete spectrum of if and only if is not invertible. Note that is a operator valued matrix which acts on and its entries are dependent. We will denote the elements of by
[TABLE]
The integral kernel of is
[TABLE]
Using the integral kernel of in the Fourier representation we can explicitly calculate the integral kernels of the elements in (the first and the the last operators are multiplication operators in Fourier space):
[TABLE]
From these expressions it is easy to see that the operators in (3.6) are bounded if , and their norms go to zero when .
4 Proof of Theorem 2.1
We are now ready to prove the first of our main results, i.e. the existence of a single discrete eigenvalue of when becomes sufficiently small. In the following we will also denote by .
Assume that . In that case it follows from Lemma 3.1 that any discrete eigenvalues must satisfy . Moreover, is a discrete eigenvalue of if and only if the operator is not invertible. Define for , then is invertible when is invertible. In matrix representation we can write as
[TABLE]
where denotes the identity operator on . In order to find the values where the inverse of does not exist, we use Feshbach’s formula (see Equations (6.1) and (6.2) in [22]) to reduce the dimension of the operator pencil we are trying to invert.
Let be the orthogonal projection such that is isomorphic to , and . The congruence symbol simply means that can be identified with on . Let correspond to the orthogonal subspace which is isomorphic to . Then, we get
[TABLE]
The next Lemma gives conditions under which the inverse of exists as an operator on .
Lemma 4.1**.**
There exists such that exists in for all and .
Proof.
We rewrite as
[TABLE]
The operators and are uniformly bounded on for . Thus, we can choose a constant such that
[TABLE]
for all and . Then the inverse exists for all and . Additionally, we can write as a Neumann series
[TABLE]
for all . ∎
By Feshbach’s formula and Lemma 4.1 there exists sufficiently small such that if and , the inverse of exists if and and only if the inverse of
[TABLE]
exists as an operator restricted to the proper subspace. Using the matrix representation we can write as
[TABLE]
Note that the contribution to from the first term of in (4.5) is zero. To find the values where the inverse of does not exist on we use the following version of the Birman-Schwinger[23] principle.
Proposition 4.2**.**
Let and let be given by (4.7). There exist two bounded operators and such that exists if and only if the inverse of
[TABLE]
exists on , where is the identity operator on . We call the operator in (4.8) for the Birman-Schwinger operator.
Proof.
Let and define as
[TABLE]
By the boundedness of and it follows that is a bounded operator. Furthermore, let and define the operator by
[TABLE]
The operator is bounded since is bounded. Using and it is possible to rewrite the operator on as
[TABLE]
since the bounded inverse of exists on for all . Consequently exists if and only if exists on . But for any fixed we can choose sufficiently negative such that and we can expand in a Neumann series
[TABLE]
Using resummation, we obtain that if is sufficiently negative we have
[TABLE]
Both the left-hand and the right-hand side define meromorphic functions for , hence we can use the right-hand side to extend everywhere where the Birman-Schwinger operator exists. This proves one implication.
Conversely, if we define
[TABLE]
equation (4.11) implies:
[TABLE]
or
[TABLE]
Now we can extend using the right-hand side. This concludes the proof. ∎
Let and be as in the above proof. Then the discrete eigenvalues of for are those for which the inverse of the Birman-Schwinger operator (4.8) does not exist on . In Fourier representation the operator is given by multiplication with
[TABLE]
The first term on the right hand side has a singularity at . As becomes small any possible discrete eigenvalues will be close to , and thus we expect the singular term to be the significant contribution. To simplify notation we define . Taking the Fourier transform of each term on the right-hand side of (4.13) we get the integral kernel of :
[TABLE]
From (4.14) we see that there are four contributions to . We will show that the operators that we get from the three last terms in (4.14) are uniformly bounded for . Only the second term may pose problems due to its linear growth, while the third term is the distribution kernel of the identity operator and the fourth term is multiplication by a uniformly bounded function in Fourier space for .
We show that the operator corresponding to the second term is uniformly bounded. By the construction of and the contribution that might be problematic is the operator with the integral kernel
[TABLE]
since the other factors from and are bounded. We will show that is the integral kernel of a Hilbert-Schmidt operator. To do that, we need the following result which is based on the Paley-Wiener theorem[24].
Lemma 4.3**.**
There exists sufficiently small such that the kernels , , and are in uniformly in .
Proof.
We will show that using the Paley-Wiener theorem. The proofs for the other integral kernels are similar and therefore not included. To apply Paley-Wiener we must show that can be analytically continued to a subset of the type
[TABLE]
for some . Write and , with , then
[TABLE]
This function has no poles for and satisfying , and is analytic on the subset
[TABLE]
Take such that and define . By the choice of we get , and the norm
[TABLE]
Thus, for all such . Then the Paley-Wiener theorem implies that for all . This concludes the proof of . ∎
We are now ready to show that is an integral kernel of a Hilbert-Schmidt operator. To do that we use the following inequality
[TABLE]
which follows from the definition of and the inequality
[TABLE]
We will show that the last the term in (4.16) is in (the proof that the first term is also in is identical). Note that the integral is separable and
[TABLE]
We will show that . Applying the Cauchy-Schwarz inequality with respect to the -integral and using Lemma 4.3 we find
[TABLE]
for sufficiently small. Similarly:
[TABLE]
again for sufficiently small. We conclude that uniformly in .
Using the expansion in (4.14) the integral kernel of the Birman-Schwinger operator is
[TABLE]
where is the integral kernel of the uniformly bounded operator for that comes from the non-singular terms of (4.14). Also:
[TABLE]
The functions and are in and let us prove this for . From the above definition and from (4.9) we see that it is enough to prove that belongs to . But this is exactly what we did in (4).
By the usual factorization trick, the operator in (4.18) is invertible if and only if
[TABLE]
is invertible. The later operator is not invertible if and only if is a zero of the following function
[TABLE]
Introduce the new variable . The above function has a positive root if and only if the map
[TABLE]
has a positive fixed point and .
It is not difficult to extend the methods we used for proving that was uniformly bounded in in order to show that actually all the dependent quantities are norm differentiable with globally bounded derivatives on . Thus becomes a contraction if is small enough and its unique fixed point can be computed by iteration starting from .
Using the definitions of and (in which we put or equivalently ) we can calculate the inner product to get
[TABLE]
Thus if is small enough which leads to . Consequently, the leading order behaviour of the discrete eigenvalue of for sufficiently small is
[TABLE]
where we used the formula . This concludes the first part of the proof of Theorem 2.1.
We will now prove that the ground state energy is always non-degenerate (when it exists) by first showing that the heat semigroup is positivity improving. Some key formulas from [25] give the explicit expression of the heat kernel of from which we conclude that the integral kernel of
[TABLE]
is positive and point-wise smaller than . Applying the analogue of the Dyson formula between and (one has to be careful when deriving it due to the singularity of the delta "potentials") we see that the integral kernel of is larger or equal than that of , hence it is also positivity improving. The Perron-Frobenius theorem[26] then guarantees the non-degeneracy of the lowest eigenvalue of , provided that such an eigenvalue exists.
In order to prove that a discrete eigenvalue exists for all we first need to extend our previous analysis to negative ’s. It is not difficult to see from the expression of that the previous existence result also holds for small negative as well. The family is analytic of type B in the sense of Kato. The regular analytic perturbation theory allows one to extend the construction of a real analytic ground state energy from a neighborhood of to some maximal open intervals respectively included in and . The only reason for which the right endpoint of might not go all the way to is that might start increasing and eventually hit the bottom of the essential spectrum (i.e. ) at some . We will show that this is not possible.
Fix small enough for which we know that exist. Then we can construct two families of real analytic normalized eigenvectors on , starting from some given eigenvectors at .
The operator which implements the interchange of with is denoted by and acts as . It is unitary and . Moreover, we have
[TABLE]
This shows that is also an eigenvalue for , hence . By a similar argument we also obtain that , hence as long as they exist. Moreover, there must exist a unimodular complex number (the phase can be chosen to be smooth on ) such that
[TABLE]
All the quantities defined above are smooth if , but the eigenvectors are not a-priori -differentiable in the norm, only in . We can formally apply the Feynman-Hellmann formula to the quadratic form and get:
[TABLE]
The rigorous proof of this identity is based on the following identity
[TABLE]
in which we now can differentiate with respect to in the norm topology and after that take the limit .
We will now show that there cannot exist a such that . Assume the contrary and consider such a . Define the vector and choose with . is a normalized vector which belongs to the form domain of . First using the min-max principle and second (4.20) we have:
[TABLE]
Taking the limit in leads to:
[TABLE]
Due to (4.20) we have and , hence (4.21) implies:
[TABLE]
Introducing this identity back into (4.22) we obtain . We conclude that for all , hence for which insures the existence of a positive minimal distance between and the essential spectrum. Consequently, the right endpoint of cannot be smaller than because in that case would be an eigenvalue, thus could be extended a bit to the right of by analytic perturbation theory. Hence the operator must have at least one eigenvalue for . This concludes the proof of Theorem 2.1.
5 Proof of Theorem 2.2
In this section we prove the second main result, namely that if is fixed, then has no discrete eigenvalues for in a connected neighborhood of . The proof is based on a similar method as used in Section 4.
Since and only differ in the positive interaction term while the bottom of the essential spectrum is given by the negative interaction terms, we have that . We assume that . Then Lemma 3.1 implies:
[TABLE]
The framework described in Section 3 is easily generalized to the operator . Consequently, is a discrete eigenvalue of if and only if the inverse of the operator does not exist on , where is given by
[TABLE]
and is as before but is changed to . To study when the operator is invertible, we scale it using the unitary operator which acts on by . We have:
[TABLE]
Define a rescaled energy . Thus . Equivalent results hold for and . Consequently, the operator is unitarily equivalent to the operator:
[TABLE]
As mentioned the strategy we apply to show the absence of discrete eigenvalues is basically the same as in Section 4, i.e. some applications of Feshbach’s formula and the Birman-Schwinger principle. So we begin by choosing the orthogonal projection on which satisfies
[TABLE]
on . We will also need the projection on the orthogonal subspace of , which is defined by .
Lemma 5.1**.**
Let be given by (5.1). Then exists as a bounded operator on the proper subspace for all and .
Proof.
By the definition of we have . We need to check the invertibility of on . In the Fourier representation, this operator is a multiplication operator with the function
[TABLE]
Thus, the norm for all and . Consequently, is invertible on for all and . ∎
By Feshbach’s formula and Lemma 5.1 the inverse of exists if the inverse of
[TABLE]
exists as an operator on . In order to simplify notation, we stop writing the explicit dependence on of the various -operators. We get the following expression for :
[TABLE]
To find the conditions for the inverse of to exist on , we apply Feshbach’s formula again. Consequently, we need to define another pair of orthogonal projections and on such that
[TABLE]
Lemma 5.2**.**
Let be given by (5.5), and let be the orthogonal projection on such that
[TABLE]
on . Then exists on the proper subspace for all and .
Proof.
The proof follows from the fact that and are bounded and positive for all and . ∎
Lemma 5.2 and Feshbach’s formula implies that the inverse of exists if the inverse of
[TABLE]
exists as an operator on , where
[TABLE]
The idea is to apply the Birman-Schwinger principle to study for which values of and the inverse of does not exist on . Before we do that we rewrite a bit. Factorizing in we can write
[TABLE]
where
[TABLE]
We are now ready to construct the Birman-Schwinger operator for given by (5.11).
Proposition 5.3**.**
Let be as in (5.11), and let be fixed, and . Then there exists bounded operators and such that is invertible if and only if
[TABLE]
is invertible on .
Proof.
The proof is almost identical to the proof of Theorem 4.2, so we will only describe the construction of and . We need and to have the property that
[TABLE]
Let and let be as in (5.10). Define the operator by
[TABLE]
Similarly, let . We define the operator by
[TABLE]
For we find that is given by
[TABLE]
and we have our factorization. ∎
The strategy to show an absence of discrete eigenvalues is to find a necessary condition which any eigenvalue must satisfy, and then show that for every fixed and for any larger than some value (depending on ) the above necessary condition cannot be satisfied.
The first important remark is that both and have finite limits when , uniformly in . Thus the operator in (5.13) is always invertible if is larger than some value . Moreover, this converges to when goes to infinity. Therefore we know a priori that the points where (5.13) might not be invertible on must obey if is larger than some value . Let us expand the integral kernel of around the threshold and introduce the variable (see below) to find the following
[TABLE]
Using this expansion of the integral kernel, The Birman-Schwinger operator (5.13) can be written as
[TABLE]
where the operator is given by the product of , the non-singular terms of (5.20) and . Using the same approach as in Sec. 4, we can show that is uniformly bounded for and . Furthermore, and in (5.21) is given by
[TABLE]
and and can be shown to be in using Lemma 4.3. Let us rewrite the Birman-Schwinger operator in (5.21):
[TABLE]
But since is uniformly bounded in both and , there exists some such that if we have that exists on for all . Consequently, for the inverse of the Birman-Schwinger operators exists at if and only if
[TABLE]
exists. Using Feshbach’s formula with a rank- projection constructed from we get the only values of where (5.24) might not exist are those which solve
[TABLE]
Thus if , any discrete eigenvalue of has to have a corresponding which is a solution to (5.25).
Let us define the function:
[TABLE]
We are interested in finding possible values of where the graphs of and cross each other. The function is jointly uniformly continuous. Moreover, by explicit computation we obtain:
[TABLE]
Thus there exists such that
[TABLE]
From the uniform continuity of we obtain the existence of some such that
[TABLE]
Moreover, is bounded by some constant for all and . This implies that if , the value of is positive on and is larger than on . At the same time, is negative on and less than on . Define . Then the two graphs cannot intersect each other if and this completes the proof of absence of eigenvalues.
Now let us consider the case . All our previous considerations remain true up to and including the identity (5.26) where now , hence
[TABLE]
Also, as before, for all and .
Consider the function with . We have while provided . Thus must have a zero in , and this proves the existence of discrete spectrum for all .
6 Proof of Corollary 2.3
We can now prove the final result, i.e. the existence of a critical charge which has the property that for every the operator has at least one discrete eigenvalue, while if the discrete spectrum is empty.
The proof has three steps. First, we show that there exists some such that has no discrete spectrum. Second, we show that given such a , the operator has empty discrete spectrum for all . Third, we show that is the smallest of all such .
Step 1. Let and consider the operator , i.e. with . Theorem 2.2 implies the existence of a such that has no discrete eigenvalues if .
We know that the operators and have the same essential spectrum. Additionally, we have that
[TABLE]
where the inequality should be understood in the sense of quadratic forms. If , the operator has no discrete spectrum, hence (6.1) and the min-max principle imply that the discrete spectrum of is empty.
Step 2. We will now show that the discrete spectrum of with is also empty. Define the unitary operator by . Then by direct calculation
[TABLE]
Using the HVZ theorem we can prove that for the essential spectrum of is . Additionally, due to the sign of the -dependent term we have
[TABLE]
The operator has no discrete spectrum. Since the bottom of the essential spectrum of is constant in and equals , the min-max principle implies that has no discrete spectrum and the same holds true for .
Step 3. The set consisting of all the ’s considered in the previous two steps is bounded from below by due to Theorem 2.1. Let be the infimum of . Assume that does not belong to . Then there would exist a ground state with energy . Using the analytic perturbation theory we could extend this ground state energy to a small interval centered at , thus would not belong to the closure of , contradiction.
Thus and . In fact, this proof provides us with an alternative characterisation of , i.e. is the right endpoint of the open interval of ’s for which a ground state exists.
7 Conclusions
In this paper we considered the discrete spectrum of the Schrödinger operator for a one-dimensional three-body system with Dirac delta potentials, which models an impurity interacting with an exciton. We have proven that for close to zero there exists a single non-degenerate bound state which behaves like , and we have explicitly calculated the coefficient of the leading term. The ground state survives when , but for some charge the ground state energy hits the essential spectrum, and no bound states of the system exists for . We cannot give an explicit value for , but numerical calculations indicate that .
A future project is to study a related system of an impurity and two oppositely charged particles with multiplicative potentials in both one and two dimensions. While the results are expected to be somehow similar, the technical tools one needs to use are quite different.
Acknowledgements
J.H. and T.G.P. are supported by the QUSCOPE Center, which is funded by the Villum Foundation. H.C. was partially supported by the Danish Council of Independent Research | Natural Sciences, Grant DFF-4181-00042. H.K. was partially supported by the MIUR-PRIN2010-11 grant for the project “Calcolo delle variazioni” .
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