磷灰石矿物表面化学特性的量子化学计算

周泳; 洪汉烈; 边秋娟; 殷莉

磷灰石矿物表面化学特性的量子化学计算

中国地质大学地球科学学院，湖北武汉 430074

基金项目:

国家自然科学基金项目 40172017

详细信息

作者简介:
周泳(1981-)，男，硕士研究生，矿物学岩石学矿床学专业岩矿新材料方向.E-mail：zyrn_117@yahoo.corn.cn

中图分类号: P574.2
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出版历程
- 收稿日期: 2005-07-01
- 刊出日期: 2006-03-25

Quantum Chemistry Calculation on Mineral Surface Chemistry Character of Apatite

Faculty of Earth Sciences, China University of Oeosciences, Wuhan 430074, China

摘要

摘要: 采用量子化学从头算起方法中的RHF (HartreeFockRoothaan) 具体方法, 利用STO-3G基组, 对磷灰石矿物表面的能级、前线轨道组成等性质进行计算; 并在磷灰石的特征结构下, 应用DV-X_α法考查了磷灰石的前沿轨道和Fermi能级等性质.通过对计算结果的讨论, 推知在磷灰石的Ca₃₈和P₃₉之间所形成的共价键最强, 也表明该成键的原子之间化学稳定性最强, 同时可以推知在磷灰石表面的其他位置例如Ca₂₄和P₂₅之间成键的位置上化学活性较强, 从而对磷灰石矿物表面吸附能力及表面活性进行研究.
- DFT /
- DV-Xα /
- 磷灰石 /
- 量子化学 /
- 表面活性
Abstract: In this paper, the Gaussian98W software package and the STO-3G basis set have been adopted to study the electric charge, main atomic orbital populations of some frontier molecular orbits and covalent bond level of main atom of apatite surface on the basis of the Hartree-Fock-Roothaan (RHF) method arising from quantum chemistry ab-initio calculation. In apatite crystal structure, the composition characteristics of some frontier molecular orbits and Fermi levels are discussed by means of DV-X_α calculations. The results show that the highest occupied molecular orbits (HOMO) and the lowest unoccupied molecular orbits (LUMO) of the apatite cluster are primarily composed of Ca₃₈ and P₃₉, which results in the strongest covalent bone make of Ca₃₈ and P₃₉. Meanwhile, The structure achieves a good chemical stability. Then these results can be used to help us predict the adsorption ability and surface activity of apatite.
- DFT /
- DV-Xα /
- apatite /
- quantum chemistry /
- surface activity

HTML全文

图 1 磷灰石晶体结构模型

Fig. 1. Model of apatite crystal structure

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图 2 磷灰石晶体模型

Fig. 2. Model of apatite crystal

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图 3 磷灰石表面HOMO与LUMO

Fig. 3. HOMO and LUMO map of apatite surface

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表 1 磷灰石模型结构中主要的键长和键角

Table 1. Main bond lengths and bond angles of apatite model structure

表 2 磷灰石的前沿分子轨道能量

Table 2. Energies of some frontier molecular orbitals of apatite (a.u.)

表 3 主要原子轨道在前沿分子轨道的布居

Table 3. Main atomic orbital populations of some frontier molecular orbitals (a.u.)

表 4 磷灰石表面主要原子的电荷和共价键级

Table 4. Electric charge and covalent bond level of main atomic of apatite surface (Au)

参考文献(9)

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