The relative stabilities of Ca9(PO4)6 clusters by density functional theory with implicit solvation model.
碩士 === 中原大學 === 化學工程研究所 === 106 === During the formation of calcium phosphate clusters, the presence of pre-nucleation clusters was detected. The composition and structure of these clusters is very important information for studying the early nucleation process of these minerals. But their structura...
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2018
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| Online Access: | http://ndltd.ncl.edu.tw/handle/3e27t8 |
| Summary: | 碩士 === 中原大學 === 化學工程研究所 === 106 === During the formation of calcium phosphate clusters, the presence of pre-nucleation clusters was detected. The composition and structure of these clusters is very important information for studying the early nucleation process of these minerals. But their structural information has been difficult to determine because the size of these clusters are very small (less than 1 nm). In this study, we examined the structures and infrared spectra of medium-sized calcium phosphate clusters using ab initio calculations combined with implicit solvation models. The solvation effect increases the likelihood of other alternative configurations in addition to their compact configurations. Calcium atoms tend to be located outside of the cluster to coordinate with water molecules in the aqueous environment. The stability of medium Ca9(PO4)6 clusters relative to the Posner clusters in water was also discussed. We find structures with higher stability than Posner''s clusters, and their geometry mostly has low symmetry or high dipole moment.
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