Synthesis and study of the electronic structure of molybdenum tetrasulfide and its lithium intercalates

Autor: Julián Morales, Vladimir E. Fedorov, Lyubov G. Bulusheva, Igor P. Asanov, Yu. V. Mironov, G. K. Parygina, É. A. Kravtsova, L. N. Mazalov, G. F. Khudorozhko
Rok vydání: 1998
Předmět:
Zdroj: Scopus-Elsevier
ISSN: 0022-3697
DOI: 10.1016/s0022-3697(97)00127-3
Popis: An X-ray amorphous phase with the analytical formula MoS4 was synthesized. The quantum chemical simulation of the suggested local structure of MoS4 and calculation of the electronic structure of the finite chain cluster [Mo5(S4)6]4−, as well as the fragmental analysis of composition of molecular orbitals (MO) of the cluster, have been performed by the EHMO technique. The electronic structure of molybdenum tetrasulfide and its lithium intercalates has been studied by X-ray emission and X-ray electron spectroscopies. It is shown that the low free orbitals contain contributions of molybdenum and sulfur atoms and are antibonding in nature. The occupation of these orbitals by the electrons of inserted lithium atoms leads to the weakening of the MoS bonds and to destructive changes of the matrix. The change of electronic structure of initial molybdenum tetrasulfide under intercalation of up to four lithium atoms per formula unit can be interpreted on the basis of the rigid band model. Further intercalation of up to seven atoms per formula unit probably leads to a destructive change of the one-dimensional structure of the matrix.
Databáze: OpenAIRE
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