Title of article
HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study
Author/Authors
solimannejad, m Department of Chemistry - Faculty of Science - Arak University , noormohammadbeigi, m Department of Chemistry - Faculty of Science - Arak University
Pages
14
From page
693
To page
706
Abstract
The interaction of a nitrosyl hydride (HNO) molecule with B12N12 nanocage was explored by means of density functional calculations. It was found that HNO prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 eV. This adsorption process significantly shifts the HOMO-LUMO gap (Eg) of the cage to lower energies, thereby reducing Eg of the cage from 6.84 to 2.45 eV. Time-dependent density functional theory (TDDFT) calculations show a high intensity peak in 381.38 nm in the most stable complexes of HNO with B12N12. The change in electronic properties of the B12N12 nanocage on HNO adsorption is significant enough to consider it a potential sensor for HNO detection.
Keywords
B12N12 nanocage , HNO sensing , DFT , DoS
Journal title
Physical Chemistry Research
Serial Year
2016
Record number
2509730
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