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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 Type
Dr Grade
Email
A. Z AlZahrani,
AlZahrani, A. Z
Investigator
Doctorate
azalzahrani@kau.edu.sa
Files
File Name
Type
Description
42253.pdf
pdf
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