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Probing Aromaticity of Borozene Through Optical and Dielectric Response: A Theoretical Study

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Title Probing Aromaticity of Borozene Through Optical and Dielectric Response: A Theoretical Study
 
Creator SAHU, S
SHUKLA, A
 
Subject boron clusters
benzene
ring
borozene
optical properties
aromaticity
semi-empirical models
 
Description In this work, we report electronic structure calculations aimed at computing the linear optical absorption spectrum and static dipole polarizablity of a newly proposed boron-based planar aromatic compound borozene (B (12) H (6)). For the purpose, we use the semiempirical INDO model Hamiltonian, accompanied by large-scale correlation calculations using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach. We present detailed predictions about the energetics, polarization properties, and the nature of many-particle states contributing to various peaks in the linear absorption spectrum. Our results can be used to characterize this material in future optical absorption experiments. We also argue that one can deduce the aromaticity of the cluster from the optical absorption and static polarizability results.
 
Publisher SPRINGER
 
Date 2011-08-29T17:21:29Z
2011-12-26T12:58:41Z
2011-12-27T05:49:03Z
2011-08-29T17:21:29Z
2011-12-26T12:58:41Z
2011-12-27T05:49:03Z
2010
 
Type Article
 
Identifier NANOSCALE RESEARCH LETTERS, 5(4), 714-719
1931-7573
http://dx.doi.org/10.1007/s11671-010-9536-y
http://dspace.library.iitb.ac.in/xmlui/handle/10054/12144
http://hdl.handle.net/10054/12144
 
Language en