DSpace
 

DSpace at IIT Bombay >
IITB Publications >
Article >

Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4699

Title: Ab initio many-body calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters
Authors: ABDURAHMAN, A
SHUKLA, A
SEIFERT, G
Keywords: bare boron
ions
stability
nitride
nanotubes
dynamics
n=2-14
water
size
dft
Issue Date: 2002
Publisher: AMERICAN PHYSICAL SOC
Citation: PHYSICAL REVIEW B, 66(15), -
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
ISSN: 1098-0121
Appears in Collections:Article

Files in This Item:

File SizeFormat
293.pdf76.35 kBAdobe PDFView/Open
View Statistics

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback