| 摘要: |
| 采用量子化学密度函数计算方法,得到FeS.h-l -6)同分异构体及FeS2的晶体结构,并对其分子结构与稳 定性、光谱性质及晶体结构性质进行了分析讨论。结果发现,FeS,和晶体结构中铁原子均带部分正电荷，硫原子均 带部分负电荷;铁可与不同比例的硫原子形成配位键，并有很强的结合能。随着硫原子比例的增如，配位键伸长，结 合能增大。晶体结构数据计算值与实验测定值吻合较好=计算结果可为锂插层研究提供有用的信息。 |
| 关键词: 量子化学 密度泛函 几何构型 稳定性 |
| DOI： |
| 分类号: |
| 基金项目:北京市教委共建项R ( XK114140479) |
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| DFT calculation of structures and stabilities of metal sulfide of FeSf |
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WANG Shu-jun, DONG Xian-rong, WANG Da-xi
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(State Key Laboratory of Heavy Oil Processing in China University of Petroleum. t Beijing 102249, China)
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| Abstract: |
| By using density functional ( B3LYP-DFT) method of quantum chemistry, isomers of the FeS^ (x = 1 ~ 6) and crystal structure of FeS2 were calculated. The molecular structures t stable crystal structure and spectra properties were analyzed for these species Fe atom has some positive charge, and S atom has some negative chaises. The calculation results show that Fe can combined with different ratio of S w?re formed the coordinate bonds with strong binding energy, with the number of S and the coordinate bonds became longer, the binding energy larger. The crystal structures calculated and the ex-peiimental structures were in good agreement. Results showed that S had bigger positive charger, Fe with negative charger. The results provide useftil information for study of the compound store or release charger iialuie. |
| Key words: quantum chemistry DFT-methods j geometrical structure j stability |
