Computational study of 5d transition metal mononitrides and monoborides using density functional method

Bulletin of Materials Science

Volumn 33, Issue 3, 2010, Pages 233-238

  Kalamse, Vijayanand ^a   Gaikwad, Sanjay ^a   Chaudhari, Ajay ^a  

^a SWAMI RAMANAND TEERTH MARATHWADA UNIVERSITY   (India)

Author keywords

5d metal; Density functional method; Monoborides; Mononitrides

Indexed keywords

5D TRANSITION METALS; 5D-METAL; BASIS SETS; BOND FORMATION; BORON ATOM; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL METHODS; ELECTRONIC CONFIGURATION; METAL ATOMS; MONOBORIDES; MONONITRIDES; NITROGEN ATOM; ORBITALS; SPIN STATE;

ATOMS; BORON; BORON COMPOUNDS; ELECTRON AFFINITY; HAFNIUM; IONIZATION POTENTIAL; IRIDIUM; MERCURY (METAL); METALS; NUCLEAR ENERGY; OSMIUM; PARTICLE DETECTORS; PLATINUM; POTENTIAL ENERGY; SPIN DYNAMICS; TANTALUM;

BINDING ENERGY;

EID: 77957593776     PISSN: 02504707     EISSN: None     Source Type: Journal    
DOI: 10.1007/s12034-010-0036-6     Document Type: Article

References (41)

1. Barnard A S and Curtiss L A 2005 Rev. Adv. Mater. Sci. 10 105
2. Becke A D 1988 Phys. Rev. A38 3098
3. Becke A D 1993 J. Chem. Phys. 98 5648
4. Becke A D 1997 J. Chem. Phys. 107 8554
5. Bertolus M, Finocchi F and Millie P 2004 J. Chem. Phys. 120 4333
6. Binns C 2001 Surf. Sci. Rep. 44 1
7. Bridgeman A J and Rothery J 2000 J. Chem. Soc. Dalton Trans. 211
8. Broclawik E and Borowski T 2001 Chem. Phys. Lett. 339 433
9. Chaudhari A and Lee S -L 2007 Int. J. Quant. Chem. 107 212
10. Chaudhuri R K and Freed K F 2003 J. Chem. Phys. 119 5995
11. Chopra G, Luyken R J, Cherrey K, Crespi V H, Cohen M L, Louie S G and Zettl A 1995 Science 269 966
12. Dai B, Yang L and Tian J 2004 J. Chem. Phys. 120 2746
13. Daoudi A, Filalibaba M, Elkhattabi S, Rogemond F and Chermette H 2003 Mol. Phys. 101 2929
14. Frisch M J et al 2004 Gaussian 03 (Wallingford, CT: Gaussian Inc.)
15. Goldberger J, He R, Zhang Y, Lee S, Yan H, Choi H J and Yang P D 2003 Nature 422 599
16. Gutsev G L, Rao B K and Jena P 2000a J. Phys. Chem. A104 5374
17. Gutsev G L, Rao B K, Jena P, Li X and Wang L S 2000b J. Chem. Phys. 113 1473
18. Gutsev G L, Jena P, Zhai H J and Wang L S 2001 J. Chem. Phys. 115 7935
19. Gutsev G L, Andrews L and Bauschlicher Jr C W 2003 Theor. Chem. Acc. 109 298
20. Harrison J F 2000 Chem. Rev. 100 679
21. Hay P J and Wart W R 1985 J. Chem. Phys. 82 299
22. Kharat B, Deshmukh S B and Chaudhari A 2009 Int. J. Quant. Chem. 109 1103
23. Kunze K L and Harrison J F 1989 J. Phys. Chem. 93 2983
24. Li X and Wang L S 1999 J. Chem. Phys. 111 8389.
25. Moravec V D, Klopcic S A, Chatterjee B and Jarrold C C 2001 Chem. Phys. Lett. 341 313
26. Nikolov I D 2005 Curr. Nanosci. 1 211
27. Rao C N R 1989 Ann. Rev. Phys. Chem. 40 291
28. Sao-Joao S, Giorgio S, Penisson J M, Chapon C, Bourgeois S and Henry C 2005 J. Phys. Chem. B109 342
29. Schmid R and Basting D 2005 J. Phys. Chem. A109 2623
30. Schmider H L and Becke A D 1998 J. Chem. Phys. 108 9624
31. Siegbahn P E M 1993 Chem. Phys. Lett. 201 15
32. Thimoshkin A I, Bettinger H F and Schaefer H F III 2001 J. Phys. Chem. A105 3249
33. Tong G S M, Jeung G H and Cheung A S C 2003 J. Chem. Phys. 118 9224
34. Uneo L T, Roberto-Neto O, Canuto S and Machado F B C 2005 Chem. Phys. Lett. 413 65
35. Wu H and Wang L S 1997 J. Chem. Phys. 107 8221
36. Wu H and Wang L S 1998 J. Phys. Chem. A102 9129
37. Wu Y, Cui Y, Huynh L, Barrelet C J, Bell D C and Lieber C M 2004 Nano. Lett. 4 433
38. Wu Z J 2005 J. Mol. Struct.: Theor. Chem. 728 167
39. Wu Z J and Kawazoe Y 2006 Chem. Phys. Lett. 423 81
40. Xian H, Cao Z X, Xu X, Lu X and Zhang Q E 2000 Chem. Phys. Lett. 326 485
41. Yamaki T, Sekiya M and Tanaka K 2003 Chem. Phys. Lett. 376 487