Electronic structures and chemical bonding in 4d- and 5d-transition metal mononitrides

Molecular Physics

Volumn 108, Issue 1, 2010, Pages 25-33

  Hong, B ^a,b   Cheng, L ^a,c   Wang, M Y ^a,c   Wu, Z J ^a  

^a CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

^b JILIN AGRICULTURAL UNIVERSITY   (China)

^c UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Chemical bonding; Density functional theory; Electronic structures; MN (M = 4d and 5d transition metal)

Indexed keywords

BOND DISTANCE; BONDING PATTERNS; CHARGED IONS; CHEMICAL BONDING; CHEMICAL BONDINGS; DENSITY-FUNCTIONAL METHODS; DISSOCIATION ENERGIES; IONISATION POTENTIAL; VIBRATIONAL FREQUENCIES;

CHEMICAL BONDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; METHOD OF MOMENTS; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 75449095451     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903490135     Document Type: Article

References (76)

1. P.F. McMillan, Nature Mater. 1, 19 (2003).
2. A. Zerr, G. Miehe, and R. Boehler, Nature 400, 340 (1999).
3. L.E. Toth, Transition Metal Carbides and Nitrides (Academic Press, New York, 1971).
4. N. Pessal, R.E. Gold, and W. Reichardt, J. Phys. Chem. Solids 29, 19 (1968).
5. H. Pierson, Handbook of refractory carbides and nitrides (Noyes Publications, Westwood, New Jersey, 1996).
6. S.T. Oyama, Transition Metal Carbides and Nitrides (Blacklie Academic & Professional, London, 1996).
7. H.L. Luo, S.A. Wolf, W.W. Fuller, A.S. Edelstein, and C.Y. Huang, Phys. Rev. B 29, 1443 (1984).
8. J. Zasadzinsky, R. Vaglio, G. Rubino, K.E. Gray, and M. Russo, Phys. Rev. B 32, 2929 (1985).
9. T. Takamori, K.K. Shih, D.B. Dove, R.W. Nywening, and M.E. Re, J. Appl. Phys. 68, 2192 (1990).
10. V.P. Zhukov, V.A. Gubanov, O. Jepsen, N.E. Christensen, and O.K. Anderson, J. Phys. Chem. Solids 49, 841 (1988).
11. V.P. Zhukov, V.A. Gubanov, G.G. Mikhailov, and G.P. Shveikin, Sov. Powder Metall. Met. Ceram. 27, 329 (1988).
12. S.D. Yang, B. Lewis, I. Wadsworth, J. Cawley, J.S. Brooksadn, and W.D. Munz, Surf. Coating Technol. 131, 228 (2000).
13. K. Inumaru, T. Ohara, and S. Yamanaka, Appl. Surf. Sci. 158, 375 (2000).
14. E. Gregoryanz, C. Sanloup, M. Somayazulu, J. Badro, G. Fiquet, H.-K. Mao, and R.J. Hemley, Nature Mater. 3, 294 (2004).
15. R. De Paiva, R.A. Nogueira, and J.L.A. Alves, Braz. J. Phys. 36, 470 (2006).
16. R. De Paiva, R.A. Nogueira, and J.L.A. Alves, Phys. Rev. B 75, 085105 (2007).
17. R.S. Ram and P.F. Bernath, J. Mol. Spectrosc. 165, 97 (1994).
18. W. De La Cruz, J.A. Diáz, L. Mancera, N. Takeuchi, and G. Soto., J. Phys. Chem. Solids 64, 2273 (2003).
19. J. He, C.S. Ma, and A.S.-C. Cheung, Chem. Phys. Lett. 295, 535 (1998).
20. A.S.-C. Cheung, H.Y. Li, J. He, and H.B. Chen, J. Mol. Spectrosc. 210, 84 (2001).
21. H.B. Chen, Y.F. Li, D.K.-W. Mok, and A.S.-C. Cheung, J. Mol. Spectrosc. 218, 213 (2003).
22. H Li, C.M.-T Chan, and A.S.-C. Cheung, J. Mol. Spectrosc. 176, 219 (1996).
23. K.M. Rao and T.M. Dunn, Nature 222, 266 (1969).
24. J.-L. Femenias, C. Athenour, and T.M. Dunn, J. Chem. Phys. 63, 2861 (1975).
25. E.A. Pazyuk, E.N. Moskvitina, and Y.Y. Kuzyakov, Spectrosc. Lett. 19, 627 (1986).
26. Y. Azuma, A. Barry, M.P.J. Lyne, A.J. Merer, J.O. Schroder, and J.L. Femenias, J. Chem. Phys. 91, 1 (1989).
27. Y. Azuma, A. Barry, G. Huang, M.P.J. Lyne, A.J. Merer, and V.I. Srdanov, J. Chem. Phys. 100, 4138 (1994).
28. M.F Zhou and L. Andrews, J. Phys. Chem. A 102, 9061 (1998).
29. R.S. Ram and P.F. Bernath, J. Mol. Spectrosc. 201, 267 (2000).
30. R.S. Ram and P.F. Bernath, J. Mol. Spectrosc. 243, 62 (2007).
31. H. Sellers, J. Phys. Chem. 94, 1338 (1990).
32. D.A. Fletcher, D. Dai, T.C. Steimle, and K.J Balasubramanian, Chem. Phys. 99, 9324 (1993).
33. S.R. Langhoff and C.W. Bauschlicher Jr, J. Mol. Spectrosc. 143, 169 (1990).
34. A. Bèrces, S.A. Mitchell, and M.Z. Zgierski, J. Phys. Chem. 102, 6340 (1998).
35. L. Andrews, P.F. Souter, W.D. Bare, and B. Liang, J. Phys. Chem. A 103, 4649 (1999).
36. D.A. Fletcher, K.Y. Jung, and T.C. Steimle, J. Chem. Phys. 99, 901 (1993).
37. K.Y. Jung, D.A. Fletcher, and T.C. Steimle, J. Mol. Spectrosc. 165, 448 (1994).
38. J.N. Allison and W.A. Goodard III, Chem. Phys. 81, 263 (1983).
39. I. Shim and K.A. Gingerich, J. Mol. Struct. TheoChem. 460, 123 (1999).
40. F. Stevens, I. Carmichael, F. Callens, and M. Waroquier, J. Phys. Chem. A 110, 4846 (2006).
41. R.S. Ram, J. Lie?in, and P.F. Bernath, J. Chem. Phys. 109, 6329 (1998).
42. R.S. Ram and P.F. Bernath, J. Mol. Spectrosc. 213, 170 (2002).
43. A. Citra and L. Andrews, J. Phys. Chem. A 104, 1152 (2000).
44. T.C. Steimlea and W. Virgo, J. Chem. Phys. 119, 12965 (2003).
45. M.G. Moreno-Armentaa, J. Diaza, A. Martinez-Ruizb, and G. Sotoa, J. Phys. Chem. Solids 68, 1989 (2007).
46. A. Citra and L. Andrews, J. Phys. Chem. A 103, 3410 (1999).
47. S.G. Fougè re, W.J. Balfour, J.Y. Cao, and C.X.W. Qian, J. Mol. Spectrosc. 199, 18 (2000).
48. I. Shima, K. Mandixb, and K.A. Gingerichc, J. Mol. Struct. TheoChem. 393, 127 (1997).
49. T.M. Ma, J. Gengler, Z. Wang, H.L. Wang, and T.C. Steimlea, J. Chem. Phys. 126, 244312 (2007).
50. F. Stevens, V. Van Speybroeck, I. Carmichael, F. Callens, and M. Waroquier, Chem. Phys. Lett. 421, 281 (2006).
51. G.L. Humphrey, J. Am. Chem. Soc. 75, 2806 (1953).
52. Y. Gotoh, M.Y. Liao, H. Tsuji, and J. Ishikawa, Jpn. J. Appl. Phys. 42, 778 (2003).
53. E. Bruninx, A.F.P.M. Van Eenbergen, P. Van Der Werf, and J. Hajsma, J. Mater. Sci. 21, 541 (1986).
54. R.S. Ram, J. Liev́in, and P.F. Bernath, J. Mol. Spectrosc. 215, 275 (2002).
55. R.S. Ram and P.F. Bernath, J. Opt. Soc. Am. B 11, 225 (1994).
56. T.C. Steimle and W.L. Virgo, J. Chem. Phys. 121, 12411 (2004).
57. R.S. Ram, P.F. Bernath, W.J. Balfour, J. Cao, C.X.W. Qian, and S.J. Rixon, J. Mol. Spectrosc. 168, 350 (1994).
58. W.J. Balfour, J. Cao, C.X.W. Qian, and S.J. Rixon, J. Mol. Spectrosc. 183, 113 (1997).
59. J. Cao, W.J. Balfour, and C.X.W. Qian, J. Phys. Chem. A 101, 6741 (1997).
60. R.S. Ram, P.F. Bernath, and W.J. Balfour, J. Mol. Spectrosc. 246, 192 (2007).
61. J. Marr, M.E. Flores, and T.C. Steimle, J. Chem. Phys. 104, 8183 (1996).
62. E.J. Friedman-Hill and R.W. Field, J. Chem. Phys. 100, 6141 (1994).
63. D.G. Dai and K. Balasubramanian, J. Mol. Spectrosc. 172, 421 (1995).
64. K.Y. Jung, T.C. Steimle, D. Dai, and K. Balasubramanian, J. Chem. Phys. 102, 643 (1995).
65. A. Citra, X.F. Wang, W.D. Bare, and L. Andrews, J. Phys. Chem. A 105, 7799 (2001).
66. G. Soto, Mater. Lett. 58, 2178 (2004).
67. J.K. Bates and D.M. Gruen, J. Chem. Phys. 70, 4428 (1979).
68. X.M. Gao, S.X. Liu, X.G. Xie, H. Cao, and S.S. Dai, Chin. Chem. Lett. 12, 655 (2001).
69. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
70. C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B 37, 785 (1988).
71. P. Schwerdtfeger, M. Dolg, W.H. Schwarz, G.A. Bowmaker, P.D.W. Boyd, and P.D.W., J. Chem. Phys. 91, 1762 (1989).
72. D. Andrae, U. Haubermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990).
73. A. Bergner, M. Dolg, W. KŸchle, H. Stoll, and H. Preuss, Mol. Phys. 80, 1431, 1993
74. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, B.B. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian 03, revision B.3 (Gaussian, Inc., Wallingford, CT, 2004).
75. C.E. Moore, Nat Stand Ref. Data Ser, Nat Bur Stand (US), NSRDS-NBS 35 (U.S. Govt. Printing Office, Washington, D.C., 1971), Vol.3.
76. J.F. Harrison, Chem. Rev. 100, 679 (2000).