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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study
Type
JournalPaper
Keywords
B12N12 nanocage, HNO sensing, DFT, DOS
Year
2016
Journal Physical Chemistry Research
DOI
Researchers Mohammad Solimannejad ، Motahareh Noormohammadbeigi

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 adsorbed 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. Timedependent 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.