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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
Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study
Type
JournalPaper
Keywords
Hydrazine .Si12C12nanocage .DFT
Year
2019
Journal Structural Chemistry
DOI
Researchers Mohammad Solimannejad ، rezvan rahimi

Abstract

In this study, the nondissociative hydrazine (N2H4) adsorption on the surface of Si12C12 nanoclusters have been investigated usingdensityfunctionaltheoryatwB97XD/6-31G(d) computational level.It is shown that Si12C12 nanocage can hold up to five N2H4 molecules with the maximum average adsorption energy per hydrazine molecule of −46.11 kcal/mol. The calculated hydrazineuptakecapacityofdesirednanocagereachedupto25% which are lies in the desirable range for practical applications. TheresultsshowthatadsorptionofhydrazinemonomersonSi12C12 nanocage are more appropriate than adsorption of hydrazine dimers