Cooperative domain type interlayer $sp^3$-bond formation in graphite

TL;DR

This study uses molecular dynamics simulations to explore how visible light can induce cooperative formation of interlayer bonds in graphite, revealing nonlinear effects and potential multi-photon processes.

Contribution

It demonstrates that interlayer sigma bonds in graphite can form cooperatively under light excitation, with a nonlinear increase related to multi-photon processes, using Brenner's potential.

Findings

Interlayer bonds form at non-excited sites due to cooperative effects.

Bond formation is easier around existing bonds.

Number of bonds increases nonlinearly with excited sites, ~1.7 power.

Abstract

Using the classical molecular dynamics and the semiempirical Brenner's potential, we theoretically study the interlayer sigma bond formation, as cooperative and nonlinear phenomena induced by visible light excitations of a graphite crystal. We have found several cases, wherein the excitations of certain lattice sites result in new interlayer bonds even at non-excited sites. We have also found that, a new interlayer bond is easier to be formed around a bond, if it is already existing. As many more sites are going to be excited, the number of interlayer bonds increases nonlinearly with the number of excited sites. This nonlinearity shows 1.7 power of the total number of excited sites, corresponding to about three- or four-photon process.