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Document Details
Document Type
:
Article In Journal
Document Title
:
First-principles study on the structural and electronic properties of graphene upon benzene and naphthalene adsorption
First-principles study on the structural and electronic properties of graphene upon benzene and naphthalene adsorption
Subject
:
Physics
Document Language
:
English
Abstract
:
Within the framework of the local density approximation (LDA) of the density functional theory (DFT) and the pseudopotential method, we have carried out ab initio calculations to investigate the structural and electronic properties of graphene upon the adsorption of benzene and naphthalene molecules. Our total-energy calculations suggest that, for both benzene and naphthalene adsorbed on graphene, the stack configuration is the most stable structure. The corresponding adsorption energies at different sites are estimated for both molecular adsorbates. The equilibrium parameters and the electronic band structure for the stable geometries have been calculated and compared with the available findings.
ISSN
:
0169-4332
Journal Name
:
Applied Surface Science
Volume
:
257
Issue Number
:
3
Publishing Year
:
1431 AH
2010 AD
Article Type
:
Article
Added Date
:
Sunday, October 23, 2011
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
علي زين الزهراني
AlZahrani, Ali Z
Researcher
Doctorate
alizain2000@hotmail.com
Files
File Name
Type
Description
31112.pdf
pdf
Abstract
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