Simulation of MoS2 crystal structure and the experimental study of thermal decomposition

Journal of Molecular Structure

Volumn 980, Issue 1-3, 2010, Pages 66-71

  Liu, Dachun ^a,b   Chen, Xiumin ^a,b   Li, Dianjun ^a,b   Wang, Fei ^a,b   Luo, Xiaogang ^a,b   Yang, Bin ^a,b  

^a KUNMING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b Key Laboratory of Vacuum Metallurgy for Nonferrous Metal of Yunnan Province   (China)

Author keywords

Calculation; Density functional theory (DFT); Dynamics simulation; MoS2; Thermal decomposition

Indexed keywords

CRYSTAL FACE; CRYSTAL GEOMETRY; DENSITY FUNCTIONAL THEORY (DFT); DENSITY OF STATE; DIRECT DECOMPOSITION; DYNAMICS SIMULATION; ELECTRON DENSITIES; ENERGY BAND STRUCTURE; EXPERIMENTAL STUDIES; LOW COSTS; MOLYBDENUM CONCENTRATES; MOLYBDENUM POWDER; MOS2; NOVEL METHODS; THEORETICAL CALCULATIONS; THERMAL DECOMPOSITIONS;

BAND STRUCTURE; CARRIER CONCENTRATION; CRYSTAL STRUCTURE; ELECTRON DENSITY MEASUREMENT; MOLYBDENUM; MOLYBDENUM COMPOUNDS; PYROLYSIS; THERMAL POLLUTION;

DENSITY FUNCTIONAL THEORY;

EID: 77956058227     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.06.038     Document Type: Article

References (22)

1. Q.X. Zhang, and Q.S. Zhao Tungsten and Molybdenum Metallurgy 2005 Metallurgical Industry Press Beijing
2. D.O. Buker, D. Colo, Process for Thermal Dissociation of Molybdenum disulfide, US Patent: 3966459, 1976.
3. Z.Y. Li, W. He, and J.L. Yang Prog. Chem. 2 2005 192
4. H.W. Yang, D.P. Tao, and Z.H. Zhou Acta Metall. Sin. 5 2008 336
5. D.P. Tao Metall. Mater. Trans. A 36 2005 3495
6. D.P. Tao Fluid Phase Equilib. 250 2006 83
7. J.A. Spirko, M.L. Neiman, A.M. Oelker, and K. Klier Surf. Sci. 542 2003 192
8. W. Sun, Mechanism and Applications of Potential-controlled Floatation in Lime Adjust High Alkali Pulp, Ph.D. Thesis, Central South University, 2001.
9. I. Borges Jr., A.M. Silva, A.P. Aguiar, L.E.P. Borges, J.C.A. Santos, and M.H.C. Dias J. Mol. Struct. (THEOCHEM) 822 2007 80
10. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
11. M. Levy Proc. Natl. Acad. Sci. USA 76 1979 6062
12. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
13. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
14. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
15. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
16. Zs. Jánosfalvi, F. Matsui, N. Takahashi, M. Akasaka, H. Namba, and H. Daimon Appl. Surf. Sci. 254 2008 7679
17. S. Nosé Mol. Phys. 52 1984 255
18. H.C. Andersen J. Chem. Phys. 72 1980 2384
19. T.A. Arias, M.C. Payne, and J.D. Joannopoulos Phys. Rev. Lett. 69 1992 1077
20. D. Alf Comput. Phys. Commun. 118 1999 31
21. O. Winkler, and R. Bakish Vacuum Metallurgy 1980 Shanghai Scientific and Technical Publishers Shanghai
22. R.K. Tiwari, J. Yang, M. Saeys, and C. Joachim Surf. Sci. 602 2008 2628