1. High-precision X-ray diffraction data, experimental and theoretical study of 2 H-MoS.
- Author
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Naumov, N., Korlyukov, A., Piryazev, D., Virovets, A., and Fedorov, V.
- Subjects
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X-ray diffraction , *CRYSTAL structure , *CHEMISTRY experiments , *METAL oxide semiconductors , *ELECTRON density , *DATA analysis - Abstract
The crystal structure of MoS 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 ∼1.25 kcal mol per S...S contact and the binding energy of the layers of ∼7.5 kcal mol. [ABSTRACT FROM AUTHOR]
- Published
- 2013
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