Structures and electronic properties of Mo2nNn (n=1-5): A density functional study

Chinese Physics B

Volumn 19, Issue 12, 2010, Pages

  Hang, Chen ^a   Lei, Xue Ling ^a   Liu, Li Ren ^a   Liu, Zhi Feng ^a   Zhu, Heng Jiang ^a  

^a XINJIANG NORMAL UNIVERSITY   (China)

Author keywords

Density functional theory; Electronic properties; Equilibrium structures; Mo2nnn clusters

Indexed keywords

A-DENSITY; ADIABATIC ELECTRON AFFINITY; ADIABATIC IONIZATION POTENTIAL; AVERAGE BINDING ENERGY; CENTRAL CORE; CHEMICAL ACTIVITIES; CLUSTER SIZES; EQUILIBRIUM GEOMETRIES; EQUILIBRIUM STRUCTURES; GENERALIZED GRADIENT APPROXIMATIONS; HOMO-LUMO GAPS; LOWEST ENERGY STRUCTURE; MO2NNN CLUSTERS; NITROGEN ATOM; VERTICAL ELECTRON AFFINITIES;

ATOMS; BINDING ENERGY; CHARGE TRANSFER; ELECTRON AFFINITY; ELECTRONIC PROPERTIES; IONIZATION POTENTIAL; MOLYBDENUM; STRUCTURAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 78651083103     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/19/12/123601     Document Type: Article

References (42)

1. Johansson L I 1995 Surf. Sci. Rep. 21 177
2. Chen J G 1996 Chem. Rev. 96 1477
3. Toth L E 1971 Transition Metal Carbides and Nitrides (New York: Academic Press Inc.)
4. Ensinger W and Kiuchi U 1996 Surf. Coat. Technol. 84 425
5. DiSalvo F J and Clarke S J 1996 Curr. Opin. Solid State Mater. Sci. 1 241
6. Furimsky E 2003 Appl. Catal. A 240 1
7. Mittasch A and Frankenburg W 1980 Adv. Catal. 2 81
8. Cai P J, Yang Z H, Wang C Y, Gu Y L and Qian Y T 2005 Chem. Lett. 34 1360
9. Trawczynski J 2001 Catal. Today 65 343
10. Li S, Lee J S, Hyeon T and Suslick K S 1999 Appl. Catal. A 184 1
11. Li S and Lee J S 1998 J. Catal. 173 134
12. Li S and Lee J S 1998 J. Catal. 178 119
13. Ozkan U S, Zhang L P and Clark P A 1997 J. Catal. 172 294
14. Kang X Z and Frey D D 2003 J. Chromatogr. A 991 117
15. Hao Z X, Wei Z B, Wang L J, Li X H, Li C, Xin Q and Min E Z 2000 Chin J. Catal. 21 217 (in Chinese)
16. Lee J H, Hamrin Jr C E and Davis B H 1992 Catal. Today 15 223
17. Zhong H X, Zhang H M, Liu G, Liang Y M, Hu J W and Yi B L 2006 Electrochem. Commun. 8 707
18. Martínez A, Köster A M and Salahun D R 1997 J. Phys. Chem. A 101 1532
19. Bérces A, Mitchell S A and Zgierski M Z 1998 J. Phys. Chem. A 102 6340
20. Shim I and Gingerich K A 1999 J. Mol. Struct. (THEOCHEM) 460 123
21. Liu P and Rodriguez J A 2003 Catal. Lett. 91 247
22. Ma J H and Du Y H 2008 J. Alloys Compd. 463 196
23. Shen L H, Cui Q L, Zhang J, Li X F, Zhou Q and Zou G T 2005 Chin. Phys. Lett. 22 3192
24. Chaudhuri J, Nyakiti L, Lee R, Ma Y, Li P, Cui Q L and Shen H L 2007 Mater. Lett. 61 4763
25. Bej S K and Thompson L T 2004 Appl. Catal. A 264 141
26. McGee R C V, Bej S K and Thompson L T 2005 Appl. Catal. A 284 139
27. Mitchell S A, Lian L, Rayner D M and Hackett P A 1995 J. Chem. Phys. 103 5539
28. Gajbhiye N S and Ningthoujam R S 2004 Phys. Stat. Sol. C 1 3449
29. Yao Z W 2009 J. Alloys Compd. 475 L38
30. Kadono T, Kubota T and Okamoto Y 2003 Catal. Today 87 107
31. Lightstone J M, Mann H A, Wu M, Johnson P M and White M G 2003 J. Phys. Chem. B 107 10359
32. Wang J and Han J G 2008 J. Phys. Chem. A 112 3224
33. Ding C G, Yang J L and Li Q X 2001 Acta Phys. Sin. 50 1907 (in Chinese)
34. Dhilip Kumar T J, Zhou C G, Chen H S, Forrey R C and Balakrishnan N 2008 J. Chem. Phys. 128 124704
35. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
36. Delley B 1990 J. Chem. Phys. 92 508
37. Jung K Y, Fletcher D A and Steimle T C 1994 J. Mol. Spectrosc. 165 448
38. Hopkins J B, Langridge-Smith P R R, Morse M D and Smalley R E 1983 J. Chem. Phys. 78 1627
39. Bates J K and Gruen D M 1979 J. Mol. Spectrosc. 78 284
40. Huber K and Herzberg G 1979 Molecular Spectra and Molecular Structure v. 4 Constants of Diatomic Molecules 2nd edn. (New York: Van Nostrand Reinhold)
41. Morse M D 1986 Chem. Rev. 86 1049
42. Knickelbein M B 1999 Ann. Rev. Phys. Chem. 50 79