Comment on "Ab initio study of MoS2 and Li adsorbed on the (10(1)over-bar0) face of MoS2" by V.!Alexiev, R.!Prins and Th.!Weber, Phys. Chem. Chem. Phys., 2000, 2, 1815, and "DFT study of MoS2 and hydrogen adsorbed on the (10(1)over-bar-0) face of MoS2" by V.!Alexiev, R.!Prins and Th.!Weber, Phys. Chem. Chem. Phys., 2001, 3, 5326

被引:2
|
作者
Grau-Crespo, R [1 ]
López-Cordero, R [1 ]
机构
[1] Ctr Invest Petr, Unidad Catalisis, Cerro 12000, Habana, Cuba
关键词
D O I
10.1039/b201528p
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A repeated error on the detailed experimental geometry of hexagonal molybdenum disulfide has also affected some recent computer modeling studies of this structure. Since the origin of such confusion is in the different conventions used for the c axis in the unit cell, we summarize here the different settings with the correct values for the parameters involved. Expressions for the most significant interatomic distances and geometrical parameters, and their values in both the correct and the wrong structures are also given.
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页码:4078 / 4079
页数:2
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