Calculate the lowest energy structures of Au and Ag clusters by the DFT-based theory and using the Au conformations obtained compare classically and quantum-mechanically their valence electron charge distributions
碩士 === 國立中央大學 === 物理學系 === 106 === New modified density functional tight-binding (DFTB) parameters [Oliveira et al., J. Phys. Chem. A 120, 8469 (2016)] are used to calculate the energy function and combined it with an elegant modified basin hopping (MBH) optimization algorithm to systematically stud...
| Main Authors: | , |
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| Format: | Others |
| Language: | en_US |
| Published: |
2017
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| Online Access: | http://ndltd.ncl.edu.tw/handle/25wkjw |