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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
Selective detection of toxic cyanogen gas in the presence of O2, andH2O molecules using a AlN nanocluster
Type
JournalPaper
Keywords
Sensing of cyanogen Pristine Al12N12 UV–vis spectrum Density of state DFT
Year
2016
Journal Physics Letters A
DOI
Researchers Mohammad Solimannejad ، Saeedeh Kamalinahad ، Ehsan Shakerzadeh

Abstract

The interaction of cyanogen molecule with Al12N12nanocage has been studied using density functional theory (DFT) at CAM-B3LYP/6-31+G(d) level. Geometric, electronic structure and natural bond orbitals (NBO) analysis display that adsorption of cyanogen onto exterior surface of Al12N12is physisorption with adsorption energy (Eads) equal to −55.36kJ/mol. UV–vis study shows a high intensity peak in 388.9nm due to interaction of gas with nanocage. It is expected that Al12N12will be used in designing novel materials for potential applications to detect toxic cyanogen molecule.