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

被引：7
|
作者：
Naumov, N. G. [1 ]
Korlyukov, A. A. [2 ]
Piryazev, D. A. [1 ]
Virovets, A. V. [1 ]
Fedorov, V. E. [1 ]
机构：
[1] Russian Acad Sci, AV Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk 630090, Russia
[2] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, Moscow 119991, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 2013年 / 62卷 / 08期
基金：
俄罗斯基础研究基金会;
关键词：
molybdenum disulfide; synthesis; structure; high-precision X-ray diffraction; electron density distribution; quantum chemical calculations; TOTAL-ENERGY CALCULATIONS; ELECTRON-DENSITY; CRYSTALS; MOS2; EXFOLIATION; TRANSITION; NANOSHEETS;
D O I：
10.1007/s11172-013-0266-z
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 similar to 1.25 kcal mol(-1) per S...S contact and the binding energy of the layers of similar to 7.5 kcal mol(-1).
引用
收藏
页码：1852 / 1857
页数：6
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