Modeling the Structure of Amorphous MoS3: A Neutron Diffraction and Reverse Monte Carlo Study

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• 作者：Simon J. Hibble and Glenn B. Wood
• 刊名：Journal of the American Chemical Society
• 出版年：2004
• 出版时间：January 28, 2004
• 年：2004
• 卷：126
• 期：3
• 页码：959 - 965
• 全文大小：267K
• 年卷期：v.126,no.3(January 28, 2004)
• ISSN：1520-5126

文摘

A model for the structure of amorphous molybdenum trisulfide, a-MoS₃, has been created usingreverse Monte Carlo methods. This model, which consists of chains of MoS₆ units sharing three sulfurswith each of its two neighbors and forming alternate long, nonbonded, and short, bonded, Mo-Moseparations, is a good fit to the neutron diffraction data and is chemically and physically realistic. Thepaper identifies the limitations of previous models based on Mo₃ triangular clusters in accounting for theavailable experimental data.