Structure and magnetism of anion iron oxide clusters FenO m-(n = l,2)

Molecular Simulation

Volumn 30, Issue 13-15, 2004, Pages 911-915

  Shiroishi, H ^a   Oda, T ^a   Hamada, I ^b   Fujima, N ^c  

^a KANAZAWA UNIVERSITY   (Japan)

^b OSAKA UNIVERSITY   (Japan)

^c SHIZUOKA UNIVERSITY   (Japan)

Author keywords

Car Parrinello molecular dynamics; Electron affinity; First principles molecular dynamics; Iron oxide cluster; Vertical detachment energy

Indexed keywords

BIOCHEMICAL ENGINEERING; CRYSTAL ATOMIC STRUCTURE; MAGNETIC FIELD EFFECTS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NEGATIVE IONS; OXIDATION;

CAR-PARRINELLO MOLECULAR DYNAMICS; ELECTRON AFFINITY; FIRST-PRINCIPLE MOLECULAR DYNAMICS; IRON OXIDE CLUSTER; VERTICAL DETACHMENT ENERGY;

IRON OXIDES;

EID: 11144326265     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020412331317476     Document Type: Conference Paper

References (25)

1. 2", J. Chem. Phys. 102, 8714.
2. -(y = 1 - 5)", J. Am. Chem. Soc. 76, 5296.
3. Wang, L.S., Wu, H. and Desai, S. (1996) "Sequential oxygen atom chemisorption on surfaces of small iron clusters", Phys. Rev. Lett. 76, 4853.
4. m(n = 1 - 5): calculation from first principles", Eur. Phys. JD 24, 85.
5. Cox, D.M., Trevor, D.J., Whetten, R.L., Rohlfing, E.A. and Kaldor, A. (1985) "Magnetic behavior of free-iron and iron oxide clusters", Phys. Rev. B 32, 7290.
6. Wang, L.S., Fan, J. and Lou, L. (1996) "Iron clusters and oxygen- chemisorbed iron clusters", Surf. Rev. Lett. 3, 695.
7. Car, R. and Parrinello, M. (1985) "Unified approach for molecular dynamics and density-functional theory", Phys. Rev. Lett. 55, 2471.
8. Hohenberg, P. and Kohn, W. (1965) "Inhomogeneous electron gas", Phys. Rev. 136B, 864.
9. Kohn, W. and Sham, L.J. (1995) "Self-consistent equations including exchange and correlation effects", Phys. Rev. 140A, 1133.
10. Vanderbilt, D. (1990) "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism", Phys. Rev. B 41, 7892.
11. Pasquarello, A., Laasonen, K., Car, R., Lee, C. and Vanderbilt, D. (1992) "Ab initio molecular dynamics for d-electron systems: liquid copper at 1500 K", Phys. Rev. Lett. 69, 1982.
12. Laasonen, K., Pasquarello, A., Car, R., Lee, C. and Vanderbilt, D. (1993) "Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials", Phys. Rev. B 47, 10142.
13. Perdew, J.P., Chevary, J.H., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J. and Fiolhais, C. (1992) "Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation", Phys. Rev. B 46, 6671.
14. Mermin, N.D. (1965) "Thermal properties of the inhomogeneous electron gas", Phys. Rev. B 137, A1441.
15. Marzari, N., Vanderbilt, D. and Payne, M.C. (1997) "Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators", Phys. Rev. Lett. 79, 1337.
16. Oda, T. (2002) "Metallic Car-Parrinello dynamics", J. Phys. Soc. Jpn. 71, 519.
17. Oda, T., Pasquarello, A. and Car, R. (1998) "Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters", Phys. Rev. Lett. 80, 3622.
18. Fujima, N. and Oda, T. (2002) "Non-collinear magnetic moment of linear-chain Fe clusters", Trans. Mat. Res. Soc. Jpn. 27, 201.
19. Ceperley, D.M. and Alder, B.J. (1980) "Ground state of the electron gas by a stochastic method", Phys. Rev. Lett, 45, 566.
20. Perdew, J.P and Zunger, A. (1981) "Self-interaction Correction to density-functional approximations for many- electron systems", Phys. Rev. B 23, 5048.
21. -for n ≤ 5,", Phys. Rev. B 49, 11842.
22. - ", Phys. Rev. B 66, 155425.
23. n clusters (n = 2 - 6): a density functional theory study", J. Phys. Chem. A 107, 7013.
24. 2 by negative ion photoelectron spectroscopy", J. Chem. Phys. 85, 51.
25. Rohlfing, E.A., Cox, D.M., Kaldor, A. and Johnson, K.H. (1984) "Photoionization spectra and electronic structure of small iron clusters", J. Chem. Phys. 81, 3846.