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DFT calculation of structures and stabilities of metal sulfide of FeSf
WANG Shu-jun, DONG Xian-rong, WANG Da-xi
(State Key Laboratory of Heavy Oil Processing in China University of Petroleum. t Beijing 102249, China)
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