Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters

碩士 === 中國文化大學 === 應用化學研究所 === 95 === Abstract We investigated bonding and optimized geometries of 、Li2 and Li3 adsorbed on the Si(111) surfaces at the B3LYP/6-31G* level. Different sizes of Si-H clusters were used to represend He Si(111) ideal surface﹐depending on the extent of marginal distortion o...

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Main Authors:	CHING-I HUANG, 黃靜宜
Other Authors:	洪祐明
Format:	Others
Language:	zh-TW
Published:	2007
Online Access:	http://ndltd.ncl.edu.tw/handle/32291158471895456658

id	ndltd-TW-095PCCU0500046
record_format	oai_dc
spelling	ndltd-TW-095PCCU05000462017-03-26T04:23:43Z http://ndltd.ncl.edu.tw/handle/32291158471895456658 Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters 鋰雙原子及三原子分子吸附在以矽－氫原子團簇代表的矽（111）理想表面之密度泛函數幾何結構最佳化計算 CHING-I HUANG 黃靜宜碩士中國文化大學應用化學研究所 95 Abstract We investigated bonding and optimized geometries of 、Li2 and Li3 adsorbed on the Si(111) surfaces at the B3LYP/6-31G* level. Different sizes of Si-H clusters were used to represend He Si(111) ideal surface﹐depending on the extent of marginal distortion of the clusters. General speaking, the bond lengths in Li2 and Li3 adsorbates are enlarged due to the dissociation of the Lithium molecules on the surface﹐The lithium atoms then tend to saturate a more surface dangling bonds as they can．洪祐明 2007 學位論文 ; thesis 76 zh-TW
collection	NDLTD
language	zh-TW
format	Others
sources	NDLTD
description	碩士 === 中國文化大學 === 應用化學研究所 === 95 === Abstract We investigated bonding and optimized geometries of 、Li2 and Li3 adsorbed on the Si(111) surfaces at the B3LYP/6-31G* level. Different sizes of Si-H clusters were used to represend He Si(111) ideal surface﹐depending on the extent of marginal distortion of the clusters. General speaking, the bond lengths in Li2 and Li3 adsorbates are enlarged due to the dissociation of the Lithium molecules on the surface﹐The lithium atoms then tend to saturate a more surface dangling bonds as they can．
author2	洪祐明
author_facet	洪祐明 CHING-I HUANG 黃靜宜
author	CHING-I HUANG 黃靜宜
spellingShingle	CHING-I HUANG 黃靜宜 Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters
author_sort	CHING-I HUANG
title	Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters
title_short	Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters
title_full	Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters
title_fullStr	Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters
title_full_unstemmed	Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters
title_sort	geometric optimization with density functional theory for adsorptions of , li2 and li3 on the si(111) ideal surface represented by some silicon-hydrogen clusters
publishDate	2007
url	http://ndltd.ncl.edu.tw/handle/32291158471895456658
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Geometric Optimization with Density Functional Theory for Adsorptions of , Li2 and Li3 on the Si(111) Ideal Surface Represented by Some Silicon-Hydrogen Clusters

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