Optical absorption spectra of v4+ isomers: One example of first-principles theoretical spectroscopy with time-dependent density functional theory

Journal of Computational and Theoretical Nanoscience

Volumn 3, Issue 5, 2006, Pages 761-766

  Martinez J I ^a,b,c   Castro, A ^b   Rubio, A ^b,c,d,e   Alonso, J A ^a,c  

^a UNIVERSITY OF VALLADOLID   (Spain)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^d UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^e European Theoretical Spectroscopy Facility (ETSF)   (Spain)

Author keywords

Cluster; Density functional theory; Isomer; Optical spectrum; Vanadium

Indexed keywords

IONIZATION; LIGHT ABSORPTION; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS; VANADIUM;

ELECTRIC DIPOLE POLARIZABILITIES; ELECTRON AFFINITIES; OPTICAL SPECTRUM;

ISOMERS;

EID: 33845725190     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2006.014     Document Type: Conference Paper

References (59)

1. A. J. Freeman, J. Magn. Magn. Mater. 35, 31 (1983).
2. F. Liu, M. R. Press, S. N. Khanna, and P. Jena, Phys. Rev. B 39, 6914 (1989).
3. J. A. Alonso, Chem. Rev. 100, 637 (2000).
4. J. A. Alonso, Structure and Properties of Atomic Nanoclusters, Imperial College Press, London (2005).
5. C. Kittel, Introduction to Solid State Physics, Wiley, New York (1986).
6. H. Akoh and A. Tasaki, J. Phys. Soc. Jpn. 42, 791 (1977).
7. C. Rau, C. Liu, A. Schmalzbauer, and G. Xing, Phys. Rev. Lett. 57, 2311 (1986).
8. C. Rau, G. Xing, and M. Robert, Phys. Lett. A 135, 227 (1989).
9. R. L. Fink, C. A. Ballentine, J. L. Erskine, and J. A. Araya-Pochet, Phys. Rev. B 41, 10175 (1990).
10. E. M. Sosa, P. G. Alvarado, J. M. Montejano, and F. Aguilera, Revista Mexicana de Física 50, 30 (2004).
11. L. Köver, J. Kawai, and H. Adachi (eds.). Electronic Structure of Clusters, Advances in Quantum Chemistry, Academic Press, San Diego (1997), Vol. 29.
12. A. Rubio, J. A. Alonso, X. Blase, L. C. Balbás, and S. G. Louie, Phys. Rev. Lett. 77, 247 (1996).
13. A. Castro, M. A. L. Marques, J. A. Alonso, G. F. Bertsch, K. Yabana, and A. Rubio, J. Chem. Phys. 116, 1930 (2002).
14. U. Kreibig and M. Vollmer, Optical Properties of Metal Clusters, Springer-Verlag, Berlin (1995).
15. H. Wu, S. R. Desai, and L. S. Wang, Phys. Rev. Lett. 77, 2436 (1996).
16. T. D. Jaeger, A. Fielicke, G. von Helden, G. Meijer, and M. A. Duncan, Chem. Phys. Lett. 392, 409 (2004).
17. C. Ratsch, A. Fielicke, A. Kirilyuk, J. Behler, G. von Helden, G. Meijer, and M. Scheffler, J. Chem. Phys. 122, 124302 (2005).
18. S. Minemoto, A. Terasaki, H. Imoto, and T. Kondow, J. Chem. Phys. 109, 9737 (1998).
19. S. Minemoto, A. Terasaki, and T. Kondow, J. Electron Spectr. 106, 171 (2000).
20. D. C. Douglas, J. P. Bucher, and L. A. Bloomfield, Phys. Rev. B 45, 6341 (1992).
21. S. Li, M. M. G. Alemany, and J. R. Chelikovsky, J. Chem. Phys. 121, 5893 (2004).
22. S. Li, M. M. G. Alemany, and J. R. Chelikovsky, Phys. Rev. B 71, 165433 (2005).
23. K. Lee and J. Callaway, Phys. Rev. B 49, 13906 (1994).
24. S. E. Weber, B. K. Rao, P. Jena, V. S. Stepanyuk, W. Hergert, K. Wildberger, R. Zeller, and P. H. Dederichs, J. Phys.: Condens. Matter 9, 10739 (1997).
25. P. Alvarado, J. Dorantes-Dávila, and H. Dreyssé, Phys. Rev. B 50, 1039 (1994).
26. F. Liu, S. N. Khanna, and P. Jena, Phys. Rev. B 43, 8179 (1991).
27. A. Taneda, T. Shimizu, and Y. Kawazoe, J. Phys.: Condens. Matter 13, L305 (2001).
28. C. J. Slater, The Calculation of Molecular Orbitals, John Wiley and Sons, New York (1979), p. 52.
29. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
30. M. A. L. Marques and E. K. U. Gross, Anna. Rev. Phys. Chem. 55, 427 (2004);
31. E. K. U. Gross and W. Kohn, Adv. Quant. Chem. 21, 255 (1990);
32. N. T. Maitra, K. Burke, H. Appel, E. K. U. Gross, and R. van Leeuwen, in Reviews in Modem Quantum Chemistry: A Celebration of the Contributions of R. G. Parr, edited by K. D. Sen, World Scientific, Singapore (2002), p. 1186.
33. A. Castro, M. A. L. Marques, J. A. Alonso, and A. Rubio, J. Comput. Theor. Nanosci. 1, 231 (2004).
34. M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, Comput. Phys. Commun. 151, 60 (2003).
35. K. Yabana and G. F. Bertsch, Phys. Rev. B 54, 4484 (1996);
36. Phys. Rev. A 60, 1271 (1999);
37. Phys. Rev. A 60, 3809 (1999);
38. Int. J. Quant. Chem. 75, 55 (1999).
39. M. E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by D. P. Chong, World Scientific, Singapore (1995), p. 155.
40. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
41. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
42. A. Castro, M. A. L. Marques, and A. Rubio, J. Chem. Phys. 121, 3425 (2004).
43. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
44. J. I. Martinez, A. Castro, A. Rubio, J. M. Poblet, and J. A. Alonso, Chem. Phys. Lett. 398, 292 (2004).
45. I. Vasiliev, S. Ogut, and J. R. Chelikowsky, Phys. Rev. Lett. 82, 1919 (1999).
46. A. Rubio, J. A. Alonso, X. Blase, and S. G. Louie, Int. J. Mod. Phys. B 11, 2727 (1997).
47. M. A. L. Marques, A. Castro, and A. Rubio, J. Chem. Phys. 115, 3006 (2001).
48. D. Tsolakidis, D. Sánchez-Portal, and R. M. Martin, Phys. Rev. B 66, 235416 (2002).
49. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
50. C. G. Broyden, Math. Comput. 19, 577 (1965).
51. X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J. Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002);
52. M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999);
53. The ABINIT code is a common project of Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http://www.abinit. org).
54. N. Binggeli, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992).
55. F. Duque, A. Mañanes, L. M. Molina, M. J. López, and J. A. Alonso, Int. J. Quant. Chem. 86, 226 (2002).
56. H. Häkkinen, B. Yoon, U. Landman, X. Li, H. J. Zhai, and L. S. Wang, J. Phys. Chem. A 107, 6168 (2003).
57. C. O. Almbladh and G. von Earth, Phys. Rev. B 31, 3231 (1985).
58. J. Akola, M. Manninen, H. Häkkinen, U. Landman, X.-Li, and L. S. Wang, Phys. Rev. B 60, 11297 (1999).
59. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).