High-precision X-ray diffraction data, experimental and theoretical study of 2H-MoS2

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• 作者：N. G. Naumov (1)
  A. A. Korlyukov (2)
  D. A. Piryazev (1)
  A. V. Virovets (1)
  V. E. Fedorov (1)
  
• 关键词：molybdenum disulfide ; synthesis ; structure ; high ; precision X ; ray diffraction ; electron density distribution ; quantum chemical calculations
• 刊名：Russian Chemical Bulletin
• 出版年：2013
• 出版时间：August 2013
• 年：2013
• 卷：62
• 期：8
• 页码：1852-1857
• 全文大小：
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• 作者单位：N. G. Naumov (1)
  A. A. Korlyukov (2)
  D. A. Piryazev (1)
  A. V. Virovets (1)
  V. E. Fedorov (1)
  
  1. A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 prosp. Akad. Lavrentieva, 630090, Novosibirsk, Russian Federation
  2. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991, Moscow, Russian Federation
  
• ISSN：1573-9171

文摘

The crystal structure of MoS2 was for the first time refined based on precise three-dimensional X-ray diffraction data collected from the synthesized single crystal. The results of the refinement using the Hansen—Coppens multipole model based on X-ray diffraction data and quantum chemical calculations for the molybdenum disulfide monolayer and single crystal were analyzed in terms of Bader’s quantum theory of Atoms in Molecules (QTAIM). An analysis of the bond critical points (bcp) for S...S attests to a weak van der Waals interaction having the energy of ?.25 kcal mol? per S...S contact and the binding energy of the layers of ?.5 kcal mol?.