Record Details

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

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Ab initio many-body calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters
 
Creator ABDURAHMAN, A
SHUKLA, A
SEIFERT, G
 
Subject bare boron
ions
stability
nitride
nanotubes
dynamics
n=2-14
water
size
dft
 
Description 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.
 
Publisher AMERICAN PHYSICAL SOC
 
Date 2011-07-17T10:23:22Z
2011-12-26T12:50:15Z
2011-12-27T05:36:25Z
2011-07-17T10:23:22Z
2011-12-26T12:50:15Z
2011-12-27T05:36:25Z
2002
 
Type Article
 
Identifier PHYSICAL REVIEW B, 66(15), -
1098-0121
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
 
Language en