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