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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| Format: | Others |
| Language: | zh-TW |
| Published: |
2007
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| Online Access: | http://ndltd.ncl.edu.tw/handle/32291158471895456658 |
| Summary: | 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．
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