Theoretical studies of high-pressure phases, electronic structure, and vibrational properties of NaNH 2

Journal of Physical Chemistry C

Volumn 116, Issue 15, 2012, Pages 8387-8393

  Zhong, Yan ^a   Zhou, Huai Ying ^a,b   Hu, Chao Hao ^b,c   Wang, Dian Hui ^b   Oganov, Artem R ^d,e  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b GUILIN UNIVERSITY OF ELECTRONIC TECHNOLOGY   (China)

^c INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

^d STONY BROOK UNIVERSITY   (United States)

^e MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CHARGE DENSITY DISTRIBUTIONS; COVALENT BONDING; GROUND-STATE PHASE; HIGH-PRESSURE PHASE; HIGH-PRESSURE PHASIS; HYDROGEN DESORPTION; IONIC BONDING; SODIUM AMIDE; STRUCTURE PREDICTION; THEORETICAL STUDY; THERMODYNAMICALLY STABLE; VIBRATIONAL PROPERTIES;

DESORPTION; ELECTRONIC STRUCTURE; HYDROGEN;

HYDROGEN BONDS;

EID: 84860167948     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp300455j     Document Type: Article

References (42)

1. Chen, P.; Xiong, Z.; Luo, J.; Lin, J.; Tan, K. L. Nature 2002, 420, 302-304
2. Züttel, A.; Wenger, P.; Rentsch, S.; Sudan, P.; Mauron, Ph.; Emmenegger, Ch. J. Power Sources 2003, 118, 1-7
3. Jensen, C. M.; Gross, K. J. Appl. Phys. A 2001, 72, 213-219
4. Bogdanovic, B.; Brand, R. A.; Marjanovic, A.; Schwickardi, M.; Tölle, J. J. Alloys Compd. 2000, 302, 36-58
5. Weidenthaler, C.; Pommerin, A.; Felderhoff, M.; Bogdanovic, B.; Schüth, F. Phys. Chem. Chem. Phys. 2003, 5, 5149-5153
6. Ichikawa, T.; Hanada, N.; Isobe, S.; Leng, H.; Fujii, H. J. Phys. Chem. B 2004, 108, 7887-7982
7. Nakamori, Y.; Orimo, S. J. Alloys Compd. 2004, 370, 271-275
8. Resan, M.; Hampton, M. D.; Lomness, J. K.; Slattery, D. K. Int. J. Hydrogen Energy 2005, 30, 1417-1421
9. Tsumuraya, T.; Shishidou, T.; Oguchi, T. Phys. Rev. B 2008, 77, 235114
10. Vajeeston, P.; Ravindran, P.; Vidya, R.; Fjellvg, H.; Kjekshus, A. Phys. Rev. B 2003, 68, 212101
11. Ichikawa, T.; Isobe, S. Z. Kristallogr. 2008, 223, 660-665
12. Xiong, Z. T.; Hu, J. J.; Wu, G. T.; Liu, Y. F.; Chen, P. Catal. Today 2007, 120, 287-291
13. Sheppard, D. A.; Paskevicius, M.; Buckley, C. E. J. Phys. Chem. C 2011, 115, 8407-84413
14. Zhang, Y.; Tian, Q. Int. J. Hydrogen Energy 2011, 36, 9733-9742
15. Juza, R.; Weber, H. H.; Opp, K. Z. Anorg. Allg. Chem. 1956, 284, 73-82
16. Nagib, M.; Kistrup, H.; Jacobs, H. Atomkernenergie 1975, 26, 87-90
17. Tsumuraya, T.; Shishidou, T; Oguchi, T. J. Phys: Condens. Matter 2009, 21, 185501
18. Liu, A.; Song, Y. J. Phys. Chem. B 2011, 115, 7-13
19. Pimentel, G. C.; McClellan, A. L. The Hydrogen Bond; W. H. Freeman and Company: San Francisco, 1960.
20. Zhong, Y.; Zhou, H. Y.; Hu, C. H.; Oganov, A. R.; Wang, D. H.; Lyakhov, A. O.; Rao, G. H. Phys. Rev. B 2011, not supplied.
21. Oganov, A. R.; Glass, C. W. J. Chem. Phys. 2006, 124, 244704
22. Glass, C. W.; Oganov, A. R.; Hansen, N. Comput. Phys. Commun. 2006, 175, 713-720
23. Oganov, A. R.; Chen, J.; Gatti, C.; Ma, Y. Z.; Ma, Y. M.; Glass, C. W.; Liu, Z. X.; Yu, T.; Kurakevych, O. O.; Solozhenko, V. L. Nature 2009, 457, 863-867
24. Xie, Y.; Oganov, A. R.; Ma, Y. M. Phys. Rev. Lett. 2010, 104, 177005
25. Hu, C. H.; Oganov, A. R.; Wang, Y. M.; Zhou, H. Y.; Lyakhov, A. O.; Hafner, J. J. Chem. Phys. 2008, 129, 234105
26. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138
27. Kresse, G.; Hafner J. Phys. Rev. B 1994, 49, 14251-14269
28. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50
29. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
30. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
31. Togo, A. http://fropho.sourceforge.net/.
32. van de Walle, A.; Ceder, G. Rev. Mod. Phys. 2002, 74, 11-45
33. Togo, A.; Fumiyasu, O.; Tanaka., I. Phys. Rev. B 2008, 78, 1134106
34. Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Phys. Rev. Lett. 1997, 78, 4063-4066
35. Chellappa, R. S.; Chandra, D.; Somayazulu, M.; Gramsch, S. A.; Hemley, R. J. J. Phys. Chem. B 2007, 111, 10785-10789
36. Birth, F. Phys. Rev. 1947, 71, 809-824
37. Lutz, H. D. J. Mol. Struct. 2003, 646, 227-236
38. Ferro, O.; Quartieri, S.; Vezzalini, G.; Fois, E.; Gamba, A.; Tabacchi, G. Am. Mineral. 2002, 87, 1415-1425
39. Scheiner, S. Hydrogen Bonding: A Theoretical Perspective; Oxford University Press: Oxford, U.K., 1997.
40. Müller, M.; Asmussen, B.; Press, W.; Senker, J.; Jacobs, H.; Büttner, H.; Schober, H. J. Chem. Phys. 1998, 109, 3559-3567
41. Cunningham, P. T.; Maroni, V. A. J. Chem. Phys. 1972, 57, 1415-1418
42. Day, D. H.; Sinclair, R. N. J. Chem. Phys. 1971, 55, 2807-2811