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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
Adsorption of rare gases on the C20 nanocage: A theoretical investigation
Type
JournalPaper
Keywords
:C20,ScC19,DFT,adsorption
Year
2018
Journal Materials Research Express
DOI
Researchers rezvan rahimi ، Mohammad Solimannejad

Abstract

Theadsorptionofraregases(Rg)ontheexternalsurfaceofpristineandSc-dopedC20(ScC19) nanocageisinvestigatedusingdensityfunctionaltheory(DFT).Also,time-dependentdensity functionaltheory(TD-DFT)andnaturalbondorbital(NBO)calculationsareperformedattheCAMB3LYP/6-31G(d)level.TheNBOanalysesindicatethattheadsorptionofRgmoleculeswithstudied nanocagesignificantlyaltersitselectronicnature.TheoreticalresultshaveshownthatRgisweakly adsorbedonthepristineC20,sothisnanocagecannotbeapropersensorfordetectingandsensingrare gases.Inordertoimprovepropertiesofthenanocageasapromisingsensor,Sc-dopingprocesswas investigated.Themorenegativeadsorptionenergies(Eads)ofRg/ScC19meansthatadsorptionofRg onthesurfaceofScC19isenergeticallymorefavoredthanC20andothernano-structuresasreportedin previousstudies.ItisexpectedthatsignificantchangesintheelectronicpropertiescausedbyRgmay beusedfordesigningnewsensorsfordetectionofraregases