Nano Express

Nanoscale Research Letters

, Volume 5, Issue 4, pp 714-719

Open Access This content is freely available online to anyone, anywhere at any time.

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

  • Sridhar SahuAffiliated withDepartment of Physics, Indian Institute of Technology, Bombay
  • , Alok ShuklaAffiliated withDepartment of Physics, Indian Institute of Technology, Bombay Email author 

Abstract

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.

Keywords

Borozene Optical properties Aromaticity Semi-empirical models