Density functional theory study of high-pressure behavior of crystalline hexanitrostilbene

Journal of Molecular Structure: THEOCHEM

Volumn 910, Issue 1-3, 2009, Pages 148-153

  Zhu, Weihua ^a   Shi, Chunhong ^b   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b Shaanxi Applied Physics Chemistry Research Institute   (China)

Author keywords

Absorption properties; Band gap; Density functional theory; HNS; Hydrostatic pressure

Indexed keywords

EID: 68049142968     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.06.029     Document Type: Article

References (54)

1. Singh B., and Malhorta R.K. Def. Sci. J. 33 (1983) 165
2. U. Gessel, H. Zöllner, in: Proceedings of the 27th International Annual Conference of ICT, Fraunhofer Institut Chemische Technologie, Karlsruhe, Germany, 1996.
3. Ship K.G. J. Org. Chem. 29 (1964) 2620
4. Ship K.G., and Kaplan L.A. J. Org. Chem. 31 (1966) 857
5. Rosen J.M., and Dickinson C. J. Chem. Eng. Data 14 (1969) 120
6. Golding P., and Hayes G.F. Propell. Explos. 4 (1979) 115
7. Gilbert S.P. J. Org. Chem. 47 (1982) 2471
8. M. Kony, I. Dagley, D. Whelan, in: Proceedings of the 22th International Annual Conference of ICT, Frauenhofer Institut Chemische Technologie, Karlsruhe, Germany, 1991.
9. Michael K., Dagley I.J., and Whelan D.J. J. Phys. Chem. 96 (1992) 8001
10. Lu M. Acta Armamentrii 2 (1994) 46
11. Aziz A., Cartwright M., and Hill C.J. J. Therm. Anal. 47 (1996) 1617
12. Lewis I.R., Daniel Jr. N.W., and Griffiths P.R. Appl. Spectrosc. 51 (1997) 1854
13. Fourmigué M., Boubekeur K., Batail P., Renouard J., and Jacob G. New J. Chem. 22 (1998) 845
14. J.P. Billingsley, Shock compression of condensed matter - 1999, in: M.D. Furnish, L.C. Chhabildas, R. S. Hixson (Eds.), AIP, 2000, p. 899.
15. Rieckmann T., Völker S., Lichtblau L., and Schirra R. Chem. Eng. Sci. 56 (2001) 1327
16. Rieckmann T., Völker S., Lichtblau L., and Schirra R. J. Anal. Appl. Pyrolysis 58-59 (2001) 569
17. Lee J.-S., Hsu C.-K., and Chang C.-L. Thermochim. Acta 392 (2002) 173
18. Greenaway M.W., Gifford M.J., Proud W.G., Field J.E., and Goveas S.G. AIP Conf. Proc. 620 (2002) 1035
19. Bowden M.D., and Maisey M.P. Proc. SPIE 7070 (2008) 707004
20. Wang G.X., Shi C.H., Gong X.D., and Xiao H.M. J. Phys. Chem. A 113 (2009) 1318
21. Liu H., Zhao J., Wei D., and Gong Z. J. Chem. Phys. 124 (2006) 124501
22. Brand H.V. J. Phys. Chem. B 110 (2006) 10651
23. Xu X.J., Zhu W.H., and Xiao H.M. J. Phys. Chem. B 111 (2007) 2090
24. Zerilli F.J., and Kuklja M.M. J. Phys. Chem. A 111 (2007) 1721
25. Byrd E.F.C., and Rice B.M. J. Phys. Chem. C 111 (2007) 2787
26. Liu H., and Zhao J. Comput. Mater. Sci. 42 (2008) 698
27. Liu H., Zhao J., Du J., Gong Z., Ji G., and Wei D. Phys. Lett. A 367 (2007) 383
28. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
29. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys. Condens. Matter 14 (2002) 2717
30. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
31. Fletcher R. Practical Methods of Optimization vol. 1 (1980), Wiley, New York
32. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
33. Perdew J.P., and Zunger A. Phys. Rev. B 23 (1981) 5048
34. Gerard F., and Hardy A. Acta Crystallogr. C 44 (1988) 1283
35. Zhu W.H., and Xiao H.M. J. Solid State Chem. 180 (2007) 3521
36. Zhu W.H., Zhang X.W., Zhu W., and Xiao H.M. Phys. Chem. Chem. Phys. 10 (2008) 7318
37. Hummer K., Puschnig P., and Ambrosch-Draxl C. Phys. Rev. B 67 (2003) 184105
38. Reed E.J., Joannopoulos J.D., and Fried L.E. Phys. Rev. B 62 (2000) 16500
39. Kuklja M.M., and Kunz A.B. J. Appl. Phys. 86 (1999) 4428
40. Younk E.H., and Kunz A.B. Int. J. Quantum Chem. 63 (1997) 615
41. Gilman J.J. Philos. Magn. B 71 (1995) 1957
42. Xiao H.-M., and Li Y.-F. Sci. China B 38 (1995) 538
43. H.-M. Xiao, Y.-F. Li, Banding and Electronic Structures of Metal azides, Science Press, Beijing, 1996, p. 88 (in Chinese).
44. Zhu W.H., and Xiao H.M. J. Comput. Chem. 29 (2008) 176
45. Zhu W.H., Zhang X.W., Wei T., and Xiao H.M. J. Mol. Struct. THEOCHEM 900 (2009) 84
46. Zhu W.H., Zhang X.W., Wei T., and Xiao H.M. Chin. J. Chem. 26 (2008) 2145
47. Zhu W.H., Xiao J.J., Ji G.F., Zhao F., and Xiao H.M. J. Phys. Chem. B 111 (2007) 12715
48. Gilman J.J. Philos. Magn. Lett. 77 (1998) 79
49. Gilman J.J. Philos. Magn. B 67 (1993) 207
50. Luty T., Ordon P., and Eckhardt C.J. J. Chem. Phys. 117 (2002) 1775
51. Kuklja M.M., Stefanovich E.V., and Kunz A.B. J. Chem. Phys. 112 (2000) 3417
52. Kuklja M.M., and Kunz A.B. J. Appl. Phys. 87 (2000) 2215
53. T.R. Botcher, H.D. Landouceur, T.R. Russel, In shock compression of condensed matter-1997, in: S.C. Schmidt, D.P. Dandekar, J.W. Forbes (Eds.), Proceedings of the APS Topical Group, AIP, Woodbury, New York, 1998.
54. Saha S., Sinha T.P., and Mookerjee A. Phys. Rev. B 62 (2000) 8828