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 TypeDr GradeEmail
علي زين الزهرانيAlZahrani, Ali ZResearcherDoctoratealizain2000@hotmail.com

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