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

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

2002-11-23

arxiv.org/abs/cond-mat/0211522v1

Phys. Rev. B 66, 155423 (2002)

Physics

Condensed Matter

9 pages, 3 figures (included)

Scientific paper

10.1103/PhysRevB.66.155423

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.

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