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Structure and optical properties of core-shell bimetallic AgnNin clusters: Comparison with pure silver and nickel clusters

J. Chem. Phys. 131, 174302 (2009); doi:10.1063/1.3257900

Published 2 November 2009

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M. Harb, F. Rabilloud, and D. Simon
Université de Lyon, F-69622 Lyon, France; Université Lyon 1, Villeurbanne; CNRS, UMR 5579, LASIM
We present the structural, electronic, and optical properties of bimetallic AgnNin (n<=7) clusters investigated in the framework of the density functional theory (DFT) (DFT and time-dependent DFT). The structure of AgnNin clusters is found to be governed essentially by the formation of a Ni-core surrounded by silver atoms. The cohesive energies and the ionization potentials are calculated. The UV-visible absorption spectra of bimetallic clusters are compared to those of pure silver and nickel clusters. An interpretation of spectroscopic patterns in terms of contribution from s- and d-type excitations is also given. In particular the d electrons of nickel atoms are found to play a crucial role in the optical transitions in Ni-rich systems. ©2009 American Institute of Physics
History: Received 29 June 2009; accepted 12 October 2009; published 2 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174302/1
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KEYWORDS and PACS

Keywords
PACS
  • 78.67.Bf
    Optical properties of nanocrystals and nanoparticles
  • 78.40.Kc
    Visible and ultraviolet spectra of metals, semimetals, and alloys
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 61.46.Bc
    Structure of clusters (nanoscale materials)
  • 73.22.-f
    Electronic structure of nanoscale materials
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (53)
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  1. P. A. Derosa, J. M. Seminario, and P. B. Balbuena, J. Phys. Chem. A 105, 7917 (2001).
  2. V. Bonačić-Koutecký, J. Burda, R. Mitrić, M. Ge, G. Zampella, and P. Fantucci, J. Chem. Phys. 117, 3120 (2002).
  3. H. M. Lee, M. Ge, B. R. Sahu, P. Tarakesshwar, and K. S. Kim, J. Phys. Chem. B 107, 9994 (2003).
  4. G. Rossi, A. Rapallo, C. Mottet, A. Fortunelli, F. Baletto, and R. Ferrando, Phys. Rev. Lett. 93, 105503 (2004).
  5. F. Baletto, C. Mottet, A. Rapallo, G. Rossi, and R. Ferrando, Surf. Sci. 566, 192–196 (2004).
  6. G. Rossi, R. Ferrando, A. Rapallo, A. Fortunelli, B. C. Curley, L. D. Lloyd, and R. L. Johnston, J. Chem. Phys. 122, 194309 (2005).
  7. A. Rapallo, G. Rossi, R. Ferrando, A. Fortunelli, B. C. Curley, L. D. Lloyd, G. M. Tarbuck, and R. L. Johnson, J. Chem. Phys. 122, 194308 (2005).
  8. R. Ferrando, A. Fortunelli, and G. Rossi, Phys. Rev. B 72, 085449 (2005).
  9. X. -J. Hou, E. Janssens, P. Lievens, and M. T. Nguyen, Chem. Phys. 330, 365 (2006).
  10. E. Janssens, S. Neukemans, M. T. Nguyen, and P. Lievens, J. Chem. Phys. 124, 184319 (2006).
  11. G. F. Zhao and Z. Zeng, J. Chem. Phys. 125, 014303 (2006).
  12. R. Ferrando, A. Fortunelli, and R. L. Johnston, Phys. Chem. Chem. Phys. 10, 640 (2008).
  13. E. Cottancin, J. Lermé, M. Gaudry, M. Pellarin, J. -L. Vialle, and M. Broyer, Phys. Rev. B 62, 5179 (2000).
  14. M. Gaudry, J. Lermé, E. Cottancin, M. Pellarin, J. -L. Vialle, M. Broyer, B. Prével, M. Treilleux, and P. Mélinon, Phys. Rev. B 64, 085407 (2001).
  15. H. Portales, L. Saviot, E. Duval, M. Gaudry, E. Cottancin, M. Pellarin, J. Lermé, and M. Broyer, Phys. Rev. B 65, 165422 (2002).
  16. M. Moskovits, I. Srnova-Sloufova, and B. Vickova, J. Chem. Phys. 116, 10435 (2002).
  17. M. Gaudry, E. Cottancin, M. Pellarin, J. Lermé, L. Arnaud, J. R. Huntzinger, J. L. Vialle, and M. Broyer, Phys. Rev. B 67, 155409 (2003).
  18. S. Sun, C. B. Murray, D. Weller, L. Folks, and A. Moser, Science 287, 1989 (2000).
  19. S. Dennler, J. L. Ricardo-Chavez, J. Morillo, and G. M. Pastor, Eur. Phys. J. D 24, 237 (2003).
  20. E. Janssens, S. Neukermans, H. M. T. Nguyen, M. T. Nguyen, and P. Lievens, Phys. Rev. Lett. 94, 113401 (2005).
  21. A. M. Molenbroek, J. K. Norskov, and B. S. Clausen, J. Phys. Chem. B 105, 5450 (2001).
  22. R. Mitric, C. Burgel, J. Burda, V. Bonacic-Koutecky, and P. Fantucci, Eur. Phys. J. D 24, 41 (2003).
  23. J. J. Zhao and R. H. Xie, Phys. Rev. B 68, 035401 (2003).
  24. Z. Zhang, T. M. Nemoff, J. Y. Huang, D. T. Berry, and P. P. Provencio, J. Phys. Chem. C 113, 1155 (2009).
  25. F. Calvo, E. Cottancin, and M. Broyer, Phys. Rev. B 77, 121406(R) (2008).
  26. T. B. Massalski, J. L. Murray, L. H. Bernett, and H. Baker, Binary Alloy Phase Diagrams (American Society for Metals, Metals Park, OH, 1986), Vol. 1.
  27. M. Harb, F. Rabilloud, and D. Simon, J. Phys. Chem. A 111, 7726 (2007).
  28. L. Tiggesbaumker, L. Koller, H. O. Lutz, and K. H. Meiwes-Broer, Chem. Phys. Lett. 190, 42 (1992).
  29. S. Fedrigo, W. Harbich, and J. Buttet, Phys. Rev. B 47, 10706 (1993).
  30. K. Yabana and G. F. Bertsch, Phys. Rev. A 60, 3809 (1999).
  31. V. Bonačić-Koutecký, V. Veyret, and R. Mitric, J. Chem. Phys. 115, 10450 (2001).
  32. G. F. Zhao, Y. Lei, and Z. Zeng, Chem. Phys. 327, 261 (2006).
  33. K. Baishya, J. C. Idrobo, S. Ogut, M. Yang, K. Jackson, and J. Jellinek, Phys. Rev. B 78, 075439 (2008).
  34. M. Harb, F. Rabilloud, D. Simon, A. Rydlo, S. Lecoultre, F. Conus, V. Rodrigues, and C. Félix, J. Chem. Phys. 129, 194108 (2008).
  35. M. Harb, F. Rabilloud, and D. Simon, Chem. Phys. Lett. 449, 38 (2007).
  36. M. F. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
  37. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
  38. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
  39. F. Rabilloud, F. Spiegelman, J. M. L'Hermite, and P. Labastie, J. Chem. Phys. 114, 289 (2001).
  40. M. N. Huda and A. K. Ray, Eur. Phys. J. D 22, 217 (2003).
  41. M. Harb, F. Rabilloud, and D. Simon, Chem. Phys. Lett. 476, 186 (2009).
  42. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
  43. S. K. Nayak, S. N. Khanna, B. K. Rao, and P. Jena, J. Phys. Chem. A 101, 1072 (1997).
  44. G. Lopez Arvizu and P. Calaminici, J. Chem. Phys. 126, 194102 (2007).
  45. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio, Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. -P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. Lee Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Kryolov, P. M. W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172 (2006).
  46. A. R. Allouche, GABEDIT is a free graphical user interface for computational chemistry packages. It is available from http://gabedit.source-forge.net.
  47. C. Jackschath, I. Rabin, and W. Schulze, Z. Phys D: At., Mol. Clusters 22, 517 (1992).
  48. C. M. Aikens and G. C. Schatz, J. Phys. Chem. A 110, 13317 (2006).
  49. M. R. Silva-Junior, M. Schreiber, S. P. Sauer, and W. Thiel, J. Chem. Phys. 129, 104103 (2008).
  50. D. Jacquemin, V. Wathelet, E. A. Perpète, and C. Adamo, J. Chem. Theory Comput. 5, 2420 (2009).
  51. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  52. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
  53. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).

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