Theoretical study of exchange coupling constants in an Fe19 complex

Journal of Physics and Chemistry of Solids

Volumn 65, Issue 4, 2004, Pages 799-803

  Ruiz, Eliseo ^a   Rodríguez Fortea, Antonio ^a   Cano, Joan ^a,b   Alvarez, Santiago ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITÉ PARIS SUD   (France)

Author keywords

D. Magnetic properties

Indexed keywords

COMPUTER SIMULATION; HAMILTONIANS; LIGHT POLARIZATION; MAGNETIC ANISOTROPY; MAGNETIC SUSCEPTIBILITY; MAGNETIZATION; MONTE CARLO METHODS; PARAMAGNETISM; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

EXCHANGE COUPLING CONSTANTS; POLYNUCLEAR TRANSITION METAL COMPLEXES;

IRON COMPOUNDS;

EID: 1142281702     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2003.11.033     Document Type: Conference Paper

References (26)

1. Kahn O. Molecular Magnetism. 1993;VCH Publishers, New York.
2. Miller J.S., Drillon M. Magnetism: Molecules to Materials. vols.1-4:2001-2003;Wiley-VCH, Weinheim.
3. Gatteschi D. Angew. Chem. Int. Ed. 42:2003;246.
4. Gatteschi D. J. Phys. Chem. B. 104:2001;9780.
5. Powell A.K., Heath S.L., Gatteschi D., Pardi L., Sessoli R., Spina G., del Giallo F., Pieralli F. J. Am. Chem. Soc. 117:1995;2491.
6. Goodwin J., Sessoli R., Gatteschi D., Wernsdorfer W., Powell A.K., Heath S.L. J. Chem. Soc., Dalton Trans. 2000;1835.
7. Affronte M., Lasjaunias J.C., Wernsdorfer W., Sessoli R., Gatteschi D., Heath S.L., Fort A., Rettori A. Phys. Rev. B. 66:2002;064408.
8. Ruiz E., Alemany P., Alvarez S., Cano J. J. Am. Chem. Soc. 119:1997;1297.
9. Ruiz E., Cano J., Alvarez S., Alemany P. J. Am. Chem. Soc. 120:1998;3683.
10. Ruiz E., Alvarez S., Rodríguez-Fortea A., Alemany P., Pouillon Y., Massobrio C. Electronic structure and magnetic behavior in polynuclear transition-metal compounds. Miller J.S., Drillon M. Magnetism: Molecules to Materials. 2001;227 Wiley-VCH, Weinheim.
11. Ruiz E., Rodríguez-Fortea A., Cano J., Alvarez S., Alemany P. J. Comp. Chem. 24:2003;982.
12. E. Ruiz, A. Rodríguez-Fortea, C. Massobrio, submitted for publication.
13. Koch W., Holthausen M.C. A Chemist's Guide to Density Functional Theory. 2000;Wiley-VCH, Weinheim.
14. Jensen F. Introduction to Computational Chemistry. 1999;Wiley, Chichester.
15. Boullant E., Cano J., Journaux Y., Decurtins S., Gross M., Pilkington M. Inorg. Chem. 40:2001;3900.
16. Benelli C., Cano J., Journaux Y., Sessoli R., Solan G.A., Winpenny R.E.P. Inorg. Chem. 40:2001;188.
17. Pederson M.R., Khanna S.N. Phys. Rev. B. 60:1999;9566.
18. E. Artacho, J.D. Gale, A. García, J. Junquera, R.M. Martin, P. Ordejón, D. Sánchez-Portal, J.M. Soler, SIESTA v1.1, 2001.
19. Soler J.M., Artacho E., Gale J.D., García A., Junquera J., Ordejón P., Sánchez-Portal D. J. Phys.: Condens. Matter. 14:2002;2745.
20. Perdew J., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
21. Kleinman L., Bylander D.M. Phys. Rev. Lett. 48:1982;1425.
22. Trouiller N., Martins J.L. Phys. Rev. B. 43:1991;1993.
23. Louie S.G., Froyen S., Cohen M.L. Phys. Rev. B. 26:1982;1982.
24. Barra A.L., Gatteschi D., Sessoli R. Chem. Eur. J. 6:2000;1608.
25. Delfs C., Gatteschi D., Pardi L., Sessoli R., Wieghardt K., Hanke D. Inorg. Chem. 32:1993;3099.
26. E. Ruiz, J. Cano, S. Alvarez, submitted for publication.