| Reactivity of Tourmaline by Quantum Chemical Calculations |
| |
| 作者姓名： | ZHOU Yong HONG Hande BIAN Qiujuan FAN Luwei |
| |
| 作者单位： | [1]Faculty of Earth Sciences, China University of Geosciences ,Wuhan 430074 ,China [2]School of Environmental Studies, China University of Geosciences, Wuhan 430074, China |
| |
| 摘 要： | ZnAb initio calculations on reactivity of tourmaline were performed using both Gaussian and density function theory discrete variation method （DFT-DVM）. The HF, B3LYP methods and basis sets STO-3G（3d,3p）,6-31G（3d,3p） and 6-311＋＋G（3df,3pd） were used in the calculations. The experimental results show energy value obtained from B3LYP and 6-31＋＋1G（3df,3pd） basis sets is more accurate than those from other methods. The highest occupied molecular orbital （HOMO） of the tourmaline cluster mainly consists of O atom of hydroxyl group with relative higher energy level, suggesting that chemical bond between those of electron acceptor and this site may readily form, indicating the higher reactivity of hydroxyl group. The lowest unoccupied molecular orbital （LUMO） of the tourmaline cluster are dominantly composed of Si, O of tetrahedron and Na with relative lower energy level, suggesting that these atoms may tend to form chemical bond with those of electron donor. The results also prove that the O atoms of the tourmaline cluster have stronger reactivity than other atoms.
|
| 关 键 词： | DFT-DVM 电气石 量子化学 表面反应 |
| 收稿时间： | 2006-06-19 |
| 修稿时间： | 2007-04-14 |
Reactivity of tourmaline by quantum chemical calculations |
| |
| ZHOU Yong HONG Hande BIAN Qiujuan FAN Luwei.Reactivity of Tourmaline by Quantum Chemical Calculations[J].Journal of Wuhan University of Technology. Materials Science Edition,2007,22(4):673-676. |
| |
| Authors: | Zhou Yong Hong Hanlie Bian Qiujuan Fan Luwei |
| |
| Affiliation: | (1) Faculty of Earth Sciences, China University of Geosciences, Wuhan, 430074, China;(2) School of Environmental Studies, China University of Geosciences, Wuhan, 430074, China |
| |
| Abstract: | ZnAb initio calculations on reactivity of tourmaline were performed using both Gaussian and density function theory discrete variation method(DFT-DVM).The HF,B3LYP methods and basis sets STO-3G(3d,3p),6-31G(3d,3p)and 6-311 G(3df,3pd)were used in the calculations.The experimental results show energy value obtained from B3LYP and 6-31 1G(3df,3pd)basis sets is more accurate than those from other methods.The highest occupied molecular orbital(HOMO)of the tourmaline cluster mainly consists of O atom of hydroxyl group with relative higher energy level,suggesting that chemical bond between those of electron acceptor and this site may readily form,indicating the higher reactivity of hydroxyl group.The lowest unoccupied molecular orbital(LUMO)of the tourmaline cluster are dominantly composed of Si,O of tetrahedron and Na with relative lower energy level,suggesting that these atoms may tend to form chemical bond with those of electron donor.The results also prove that the O atoms of the tourmaline cluster have stronger reactivity than other atoms. |
| |
| Keywords: | DFT-DVM tourmaline quantum chemistry surface reactivity |
| 本文献已被 CNKI 维普 万方数据 SpringerLink 等数据库收录！ |
|
