Bonding and Magnetism of Fe6-(C6H6) m, m = 1, 2

Journal of Physical Chemistry A

Volumn 113, Issue 22, 2009, Pages 6222-6238

  Valencia, Israel ^a   Guevara García, Alfredo ^a   Castro, Miguel ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC IONIZATION ENERGIES; AXIAL SITES; BENZENE MOLECULES; BENZENE RING; ELECTRONIC DENSITY; ELECTROSTATIC INTERACTIONS; GRADIENT-CORRECTED DENSITY FUNCTIONAL THEORY; IR SPECTRUM; MAGNETIC EFFECTS; OCTAHEDRAL STRUCTURES; STRONG PERTURBATIONS; SUPERPARAMAGNETIC; VIBRATIONAL BANDS;

ADSORPTION; CHEMICAL BONDS; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; MOLECULAR ORBITALS; STRUCTURAL METALS; SUPERPARAMAGNETISM;

BENZENE;

EID: 66249122090     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811065w     Document Type: Article

References (48)

1. Bansmann, J.; et al. Surf. Sci. Rep. 2005, 56, 189.
2. Billas, I. M. L.; Chatelain, A.; de Heer, W. A. Science 1994, 265. 1682.
3. Cox, D. M.; Trevor, D. J.; Whetten, R. L.; Rohlfing, E. A.; Kaldor, A. Phys. Rev.B 1985, 32, 7290.
4. Dietz, T. G.; Duncan, M. A.; Powers, D. E.; Smalley, R. J. Chem. Phys. 1981, 74, 6511.
5. Duncan, M. A. Int. J. Mass Spectrom. 2008, 272, 99.
6. Nakajima, A.; Kaya, K. J. Phys. Chem. A 2000, 104, 176.
7. Kurikawa, T.; et al. Organometallics 1999, 18, 1430.
8. Senapati, L.; Nayak, S. K.; Rao, B. K.; Jena, P. J. Chem. Phys. 2003, 118, 8671.
9. Kandalam, A. K.; Jena, P.; Li, X.; Eustis, S. N.; Bowen, K. H. J. Chem. Phys. 2008, 129, 134308.
10. Li, X.; Eustis, S. N.; Bowen, K. H.; Kandalam, A. J. Chem. Phys. 2008, 129, 124312.
11. Szczepanski, J.; Wang, H.; Vala, M.; Tielens, A. G. G. M.; Eyler, J. R.; Oomens, J. ApJ. 2006, 646, 666.
12. Simon, A.; Joblin, C. J. Phys. Chem. A 2007, 111, 9745.
13. Wang, Y.; Szczepanski, J.; Vala, M. Chem. Phys. 2007, 342, 107.
14. Simon, A.; Joblin, C.; Polfer, N.; Oomens, J. J. Phys. Chem. A 2008, 112, 8551.
15. Hübner, O.; Sauer, J. Chem. Phys. Lett. 2002, 358, 442.
16. Rabilloud, F. J. Chem. Phys. 2005, 122, 134303.
17. Bauschlicher, C. W.; Partridge, H.; Langhoff, S. R. J. Phys. Chem. 1992, 96, 3273.
18. Jaeger, T. D.; van Heijnsbergen, D.; Klippenstein, S. J.; von Helden, G.; Meijer, G.; Duncan, M. A. J. Am. Chem. Soc. 2004, 126, 10981.
19. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
20. Stevens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
21. Becke, A. D. Phys. Rev.A 1988, 38, 3098.
22. Perdew, J. P.; Wang, Y. Phys. Rev. 1992, 45, 13244.
23. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062.
24. Gutsev, G. L.; Bauschlicher, C. W., Jr. J. Phys. Chem. A 2003, 107, 7013.
25. Castro, M. Chem. Phys. Lett. 2007, 435, 322-326.
26. Castro, M. Chem. Phys. Lett. 2007, 446, 333-338.
27. Valencia, I.; Chavez, V.; Castro, M. J. Phys. Chem. 2008, 112, 5028.
28. Kealy, T. J.; Pauson, P. L. Nature 1951, 168, 1039.
29. Wilkinson, G.; Rosenblum, M.; Whiting, M. C.; Wooward, R. B. J. Am. Chem. Soc. 1952, 74, 2125.
30. Frisch, M. J.; Gaussian 03, Revision D.01; Gaussian Inc.: Wallingford, CT, 2004.
31. Bobadova-Parvanova, P.; Jackson, K. A.; Srinivas, S.; Horoi, M.; Kohler, C.; Seifert, G. J. Chem. Phys. 2002, 116, 3576.
32. Castro, M. Int. J. Quantum Chem. 1997, 64, 223.
33. Yand, S.; Knickelbein, M. B. J. Chem. Phys. 1990, 93, 1533.
34. Wang, L.-S.; Li, X.; Zhang, H.-F. Chem. Phys. 2000, 262, 53.
35. (a) Moore, C. E. Analysis of Optical Spectra, NSRDS-NBS 34, National Bureau of Standards; National Bureau of Standards: Washington, D.C., 1971.
36. (b) Weast, R. C. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1980; Vol. 61, p E-69.
37. Robinson, J. W. Handbook of Spectroscopy; CRC Press: Boca Raton, FL, 1974, Vol. 1, p 257.
38. Zheng, W.; Eustis, S. N.; Li, X.; Nilles, J. M.; Thomas, O. C.; Bowen, K. H.; Kandalam, A. K. Chem. Phys. Lett. 2008, 462, 35.
39. Knickelbein, M. B. J. Chem. Phys. 2006, 125, 044308.
40. Dunitz, J. D.; Orgel, L. E.; Rich, A. Acta Crystallogr. 1956, 9, 373.
41. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford University Press: New York, NY, 1990.
42. AIM2000; designed by Friedrich Biegler-König; University of Applied Sciences: Bielefeld, Germany, 2000.
43. Popelier, P. Atoms in Molecules. An Introduction, 1st ed.; Prentice- Hall, Pearson Education Limited: Edinburgh Gate, Essex, England, 2000.
44. Mayer, F.; Khan, I. A.; Armentrout, P. B. J. Am. Chem. Soc. 1995, 117, 9740.
45. Pandey, R; Rao, B. K.; Jena, P.; Newsam, J. M. Chem. Phys. Lett. 2000, 321, 142.
46. Sun, X.; et al. J. Appl. Phys. 2007, 101, 09G256.
47. Pandey, R.; Rao, B. K.; Jena, P.; Blanco, M. A. J. Am. Chem. Soc. 2001, 123, 3799.
48. Shimanouchi, T. In Molecular Vibrational Frequencies, NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, 2007; http:webbook.nist.gov.