Document Details

Document Type : Article In Journal 
Document Title :
Theoretical investigation of manganese adsorption on graphene and graphane: A first-principles comparative study
Theoretical investigation of manganese adsorption on graphene and graphane: A first-principles comparative study
 
Subject : physics 
Document Language : English 
Abstract : Within the framework of spin-polarized generalized gradient approximation (sigma GGA) of the density functional theory (DFT) and pseudopotential method, the structural, magnetic, and electronic properties of graphene and graphane upon the adsorption of manganese atoms have been theoretically investigated. In contrast to the recent results (New J. Phys. 12, 063020 (2010)), Mn atom has been found to be adsorbed on a hollow-site configuration and no appreciable indication to substitute one of the C atoms of the graphene sheet. Unlike the recent results on Mn-doped graphane (Carbon 48, 3901 (2010)), the Mn adatom prefers to adsorb on the top of a carbon atom, forming a bridge with the uppermost hydrogen atoms. The magnetic moment of the Mn-doped graphene is found to be larger than that of the Mn-doped graphane. The structural parameters and electronic properties of both Mndoped graphene and Mn-doped graphane are determined and compared with the available data 
ISSN : 0921-4526 
Journal Name : PHYSICA B-CONDENSED MATTER 
Volume : 407 
Issue Number : 6 
Publishing Year : 1433 AH
2012 AD 
Article Type : Article 
Added Date : Tuesday, July 25, 2017 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
A. Z AlZahrani,AlZahrani, A. Z InvestigatorDoctorateazalzahrani@kau.edu.sa

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