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The bonding properties of MoFes clusters
Author(s) -
Chunwan Liu,
Jianmin Hua,
Zhida Chen,
Zhenyang Lin,
Jiaxi Lu
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290412
Subject(s) - delocalized electron , cluster (spacecraft) , crystallography , chemistry , atom (system on chip) , metal , sulfur , chemical bond , electron delocalization , bond order , bond length , crystal structure , organic chemistry , computer science , embedded system , programming language
In this paper the electronic structure of a series of MoFeS cluster compounds (from dinuclear to nonanuclear) are calculated by using the MAD ‐ SCC and EH methods. The MO character, bonding property, as well as some other physicochemical properties are discussed. Some common regularities of these cluster compounds have been revealed. An extensive electron delocalization has been found in all these types of cluster compounds. There exists a certain degree of MM bonding in each type of the clusters. The Mülliken bond order of the MM bond are found to be as follows: MoMo > MoFe > FeFe, and for remaining bonds: MoL > MoS b > FeS b > FeL > MM. The chief contribution to the formation of stable MoFeS clusters is found to arise from the bonding interaction between the inorganic sulfur S* and metal atoms. The calculated results show that therhomb is the basic structural unit in the MoFeS clusters. It is suggested that in the process of spontaneous assembly, the electron can be transported from the S* to the M atom, therefore the bridging effect of the S* plays an important role in this process.