Ab initio many-body calculations of static dipole polarizabilities of linear carbon chains and chain-like boron clusters

TL;DR

This study uses advanced ab initio quantum chemical methods to calculate and compare the static dipole polarizabilities of linear carbon and boron chains, revealing size-dependent increases in polarizability per atom.

Contribution

It provides a comprehensive ab initio analysis of polarizabilities in one-dimensional carbon and boron chains, comparing wave-function and density functional methods.

Findings

Polarizability per atom increases with chain size.

Wave-function methods and DFT results are compared.

Detailed ab initio data for linear carbon and boron chains.

Abstract

In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of these chains are calculated both at the Hartree-Fock and the correlated level by applying accurate ab initio quantum chemical methods. Methods such as restricted Hartree-Fock, multi-configuration self-consistent field, multi-reference configuration-interaction method, M{\o}ller-Plesset second-order perturbation theory, and coupled-cluster singles, doubles and triples level of theory were employed. Results obtained from ab initio wave-function-based methods are compared with the ones obtained from the density-functional theory. For the clusters studied, directionally averaged polarizability per atom for both the systems is seen to increase with the chain size.