Atomic structure and edge magnetism in MoS2+x parallelogram shaped platelets

文献情報

出版日 2013-05-30

DOI 10.1039/C3CP51499D

インパクトファクター 3.676

著者

J. Karthikeyan, P. Murugan

原文を見る

要旨

The structural, electronic, and magnetic properties of MoS2+x parallelogram shaped platelets having m and n Mo atoms on the adjoining edges have been studied using first principles calculations and by varying m and n from 1 to 6. These platelets have 100% S coverage on two adjoining edges while 50% S coverage on the other two edges. The structural stability of the platelets increases with size but the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap in general decreases. There is a triangular metallic corner at the intersection of 100% S covered edges of the platelets when m = n. On the other hand magnetism is observed on the 50% S covered edges of the platelets for the sizes greater than that of the (3,4) platelet. The magnetic moments mainly arise from the undercoordinated S(2c) atoms at the 50% S covered edges rather than from Mo atoms. The criteria for the existence of the magnetic moments on S(2c) atoms are suggested and the electronic structure of the platelets on the edges as well as inside is discussed.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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