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Document Details
Document Type
:
Article In Journal
Document Title
:
Progressive changes in surface structure and electronic properties on Si(001) surface by CaF2 adsorption
Progressive changes in surface structure and electronic properties on Si(001) surface by CaF2 adsorption
Subject
:
Physics
Document Language
:
English
Abstract
:
Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic geometry and electronic structures of calcium fluoride (CaF2) on the Si(001) surface. We have considered the experimentally observed (2 ×1) and (3 ×1) reconstructions with different bonding configurations of the CaF2 molecule on the Si(001) surface. Our total energy calculations suggest that the (3× 1) structure is slightly more preferable than the (2× 1). The key structural parameters and electronic surface properties of their most stable structures have been discussed. In contrast to the experimental results, the most stable structures contain an appreciable bonding nature between the surface Si and F atoms, however, no real bonding between Si and Ca atoms is indicated.
ISSN
:
0021-8979
Journal Name
:
Journal of Applied Physics
Volume
:
109
Issue Number
:
12
Publishing Year
:
1432 AH
2011 AD
Article Type
:
Article
Added Date
:
Wednesday, February 15, 2012
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
علي زين الزهراني
AlZahrani, Ali Z
Researcher
Doctorate
alizain2000@hotmail.com
D Usanmaz
Usanmaz, D
Researcher
Doctorate
dusanmaz@metu.edu.tr
Files
File Name
Type
Description
32294.pdf
pdf
Abstract
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