Crystal structures and electronic properties of MC2 (M = Mg, Ca, Sr, Ba) by comparative studies based on ab-initio calculations

Chemical Physics Letters

Volumn 448, Issue 1-3, 2007, Pages 35-40

  Xiao, B ^a,b   Feng, J ^a   Chen, J C ^a   Yu, L ^c  

^a BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

^b XI'AN JIAOTONG UNIVERSITY   (China)

^c NORTHEASTERN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CHEMICAL BONDS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; VALENCE BANDS;

HYBRIDIZATION EFFECTS; IONIC BONDS; LOCALIZED BONDING STATES;

MAGNESIUM COMPOUNDS;

EID: 35448937582     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.09.052     Document Type: Article

References (24)

1. Gingerich K.A., Choudary U.V., and Krishnan K. J. Chem. Phys. 83 (1985) 1237
2. Atoji M. J. Chem. Phys. 35 (1961) 1950
3. Long J.R., Hoffmann R., and Merer H.J. Inorg. Chem. 31 (1992) 1734
4. Ruiz E., and Alemany P. Phys. Chem. 99 (1995) 3114
5. Atoji M. J. Chem. Phys. 54 (1971) 3514
6. Karen P., Kjekshus A., and Huang Q. J. Alloy. Comp. 282 (1999) 72
7. Vohn V., Knapp M., and Ruschewitz U. J. Solid State Chem. 151 (2000) 111
8. Vohn V., Kochelman W., and Ruschewitz U. J. Alloy. Comp. 284 (1999) 132
9. Silva C.O., Teixeira F.E.C., Azevedo J.A.T., Silva E.C., and Nascimento M.A.C. Int. J. Quantum Chem. 60 (1996) 433
10. Serrano A., and Canuto S. Chem. Phys. Lett. 269 (1997) 193
11. Takada H., Pelegrini M., Roberto-Neto O., and Machado F.B.C. Chem. Phys. Lett. 283 (2002) 283
12. Grev R.S., and Schaefer III H.F. J. Chem. Phys. 80 (1984) 3551
13. Largo A., Redondo P., and Barrientos C. Chem. Phys. Lett. 355 (2002) 509
14. Itono S., Takano K., and Hirano T. Astrophys. J. 538 (2000) L163
15. McCarthy M.C., Apponi A.J., and Thaddeus P. J. Chem. Phys. 110 (1999) 10645
16. Barrientos C., Redondo P., and Largo A. Chem. Phys. Lett. 320 (2000) 481
17. Zheng X.E., Wang Z.Z., and Tang A.C. J. Mol. Struct. (Theochem.) 492 (1999) 79
18. Redondo P., Barrientos C., and Largo A. Chem. Phys. Lett. 335 (2001) 64
19. Barrientos C., Redondo P., and Largo A. Chem. Phys. Lett. 343 (2001) 563
20. Redondo P., Barrientos C., and Largo A. Chem. Phys. Lett. 382 (2003) 150
21. Yang H., Tanaka K., and Shinada M. J. Mol. Struct. (Theochem.) 422 (1998) 159
22. Perdew J.P., Burke K., and Emzerhof M. Phys. Rev. Lett. 77 (1996) 3865
23. Segall M.D., Shah R., Pickard C.J., and Payne M.C. Phys. Rev. B 54 (1996) 16317
24. Brutti S., Nguyen-Manh D., and Pettifor D.G. Intermetallics 14 (2006) 1472