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The Performance Research of Different Concentrations of Methyl Adsorption on Si (110) Surface

First-principles method was carried out to investigate the methyl chemical adsorbing on Si (110) surface. To clarify the different concentrations of methyl on Si (110) surface, the mono-methyl, double-methyl, treble-methyl, and quadruple-methyl on the Si surface adsorption models were comparably inv... Full description

Journal Title: Advanced Materials Research 2014, Vol.988, pp.121-124
Main Author: Yan, Zheng Xin
Other Authors: Yan, Dong Zhi , Chen, Qian , Gong, An , Liao, Qian
Format: Electronic Article Electronic Article
Language: English
ID: ISSN: 1022-6680 ; E-ISSN: 1662-8985 ; DOI: 10.4028/www.scientific.net/AMR.988.121
Link: http://www.scientific.net/AMR.988.121
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recordid: transtech10.4028/www.scientific.net/AMR.988.121
title: The Performance Research of Different Concentrations of Methyl Adsorption on Si (110) Surface
format: Article
creator:
  • Yan, Zheng Xin
  • Yan, Dong Zhi
  • Chen, Qian
  • Gong, An
  • Liao, Qian
ispartof: Advanced Materials Research, 2014, Vol.988, pp.121-124
description: First-principles method was carried out to investigate the methyl chemical adsorbing on Si (110) surface. To clarify the different concentrations of methyl on Si (110) surface, the mono-methyl, double-methyl, treble-methyl, and quadruple-methyl on the Si surface adsorption models were comparably investigated. Adsorption energy and methyl C-H bond structure change, density of states and electron density difference were used to analyze the structure change of adsorption models. The adsorption energy shows that Si surface top site has significant sensitivity to methyl, and the adsorption energy increase with the increasing methyl concentrations. The electron density difference data show charge transfer is obvious and electron cloud center tend to Si atom with Si-C bond formed. The PDOS of methyl reveals electron peaks move to the low direction about (5.5036, 5.7868, 5.8572, 5.8788eV) with the increasing concentrations of methyl. The data above exhibit that quadruple-methyl adsorption structure is more stable one. The conclusion can provide the insight for gas detection and sensors.
language: eng
source:
identifier: ISSN: 1022-6680 ; E-ISSN: 1662-8985 ; DOI: 10.4028/www.scientific.net/AMR.988.121
fulltext: fulltext
issn:
  • 1022-6680
  • 1662-8985
  • 10226680
  • 16628985
url: Link


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titleThe Performance Research of Different Concentrations of Methyl Adsorption on Si (110) Surface
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descriptionFirst-principles method was carried out to investigate the methyl chemical adsorbing on Si (110) surface. To clarify the different concentrations of methyl on Si (110) surface, the mono-methyl, double-methyl, treble-methyl, and quadruple-methyl on the Si surface adsorption models were comparably investigated. Adsorption energy and methyl C-H bond structure change, density of states and electron density difference were used to analyze the structure change of adsorption models. The adsorption energy shows that Si surface top site has significant sensitivity to methyl, and the adsorption energy increase with the increasing methyl concentrations. The electron density difference data show charge transfer is obvious and electron cloud center tend to Si atom with Si-C bond formed. The PDOS of methyl reveals electron peaks move to the low direction about (5.5036, 5.7868, 5.8572, 5.8788eV) with the increasing concentrations of methyl. The data above exhibit that quadruple-methyl adsorption structure is more stable one. The conclusion can provide the insight for gas detection and sensors.
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titleThe Performance Research of Different Concentrations of Methyl Adsorption on Si (110) Surface
descriptionFirst-principles method was carried out to investigate the methyl chemical adsorbing on Si (110) surface. To clarify the different concentrations of methyl on Si (110) surface, the mono-methyl, double-methyl, treble-methyl, and quadruple-methyl on the Si surface adsorption models were comparably investigated. Adsorption energy and methyl C-H bond structure change, density of states and electron density difference were used to analyze the structure change of adsorption models. The adsorption energy shows that Si surface top site has significant sensitivity to methyl, and the adsorption energy increase with the increasing methyl concentrations. The electron density difference data show charge transfer is obvious and electron cloud center tend to Si atom with Si-C bond formed. The PDOS of methyl reveals electron peaks move to the low direction about (5.5036, 5.7868, 5.8572, 5.8788eV) with the increasing concentrations of methyl. The data above exhibit that quadruple-methyl adsorption structure is more stable one. The conclusion can provide the insight for gas detection and sensors.
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abstractFirst-principles method was carried out to investigate the methyl chemical adsorbing on Si (110) surface. To clarify the different concentrations of methyl on Si (110) surface, the mono-methyl, double-methyl, treble-methyl, and quadruple-methyl on the Si surface adsorption models were comparably investigated. Adsorption energy and methyl C-H bond structure change, density of states and electron density difference were used to analyze the structure change of adsorption models. The adsorption energy shows that Si surface top site has significant sensitivity to methyl, and the adsorption energy increase with the increasing methyl concentrations. The electron density difference data show charge transfer is obvious and electron cloud center tend to Si atom with Si-C bond formed. The PDOS of methyl reveals electron peaks move to the low direction about (5.5036, 5.7868, 5.8572, 5.8788eV) with the increasing concentrations of methyl. The data above exhibit that quadruple-methyl adsorption structure is more stable one. The conclusion can provide the insight for gas detection and sensors.
pubTrans Tech Publications
doi10.4028/www.scientific.net/AMR.988.121
pages121-124
isbn9783038351740
date2014-09-08