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

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

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Title: Ab initio many-body calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters
Author: ABDURAHMAN, A; SHUKLA, A; SEIFERT, G
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) ladderlike planar boron chains B-n (n=4-14). The polarizabilities of these chains are calculated both at the Hartree-Fock and the correlated levels by applying accurate ab initio quantum-chemical methods. Methods such as restricted Hartree Fock, multiconfiguration self-consistent field, multireference configuration interaction, Moller-Plesset second-order perturbation theory, and coupled-cluster singles, doubles, and triples levels 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.
URI: http://dx.doi.org/10.1103/PhysRevB.66.155423
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4699
http://hdl.handle.net/10054/4699
Date: 2002


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