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Journal of Nanomaterials
Volume 2012 (2012), Article ID 518593, 8 pages
http://dx.doi.org/10.1155/2012/518593
Research Article

An Investigation of Electronic Structure and Aromaticity in Medium-Sized Nanoclusters of Gold-Doped Germanium

1School of Natural and Applied Sciences, Northwestern Polytechnical University, Shaanxi, Xi'an 710072, China
2School of Chemistry and Chemical Engineering, Xi'an University of Arts and Science, Shaanxi, Xi'an 710072, China
3Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo (UiO), P.O. Box 1033, Blindern, 0315 Oslo, Norway

Received 19 October 2012; Accepted 3 November 2012

Academic Editor: Su Chen

Copyright © 2012 Xiao-Jun Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. G. R. Burton, C. Xu, C. C. Arnold, and D. M. Neumark, “Photoelectron spectroscopy and zero electron kinetic energy spectroscopy of germanium cluster anions,” The Journal of Chemical Physics, vol. 104, no. 8, pp. 2757–2764, 1996. View at Scopus
  2. M. Scheer, R. C. Bilodeau, C. A. Brodie, and H. K. Haugen, “Systematic study of the stable states of C, Si, Ge, and Sn via infrared laser spectroscopy,” Physical Review A, vol. 58, no. 4, pp. 2844–2856, 1998. View at Scopus
  3. Y. Negishi, H. Kawamata, T. Hayase et al., “Photoelectron spectroscopy of germanium-fluorine binary cluster anions: the HOMO-LUMO gap estimation of Gen clusters,” Chemical Physics Letters, vol. 269, no. 3-4, pp. 199–207, 1997. View at Scopus
  4. J. Thøgersen, L. D. Steele, M. Scheer, C. A. Brodie, and H. K. Haugen, “Electron affinities of Si, Ge, Sn and Pt by tunable laser photodetachment studies,” Journal of Physics B, vol. 29, no. 7, pp. 1323–1330, 1996. View at Publisher · View at Google Scholar · View at Scopus
  5. L.-Z. Zhao, W.-C. Lu, W. Qin, Q. J. Zang, C. Z. Wang, and K. M. Ho, “Fragmentation behavior of Gen clusters (2<n<33),” Chemical Physics Letters, vol. 455, no. 4–6, pp. 225–231, 2008. View at Publisher · View at Google Scholar · View at Scopus
  6. D. Bandyopadhyay and P. Sen, “Density functional investigation of structure and stability of Gen and GenNi (n=120) clusters: validity of the electron counting rule,” Journal of Physical Chemistry A, vol. 114, no. 4, pp. 1835–1842, 2010. View at Publisher · View at Google Scholar · View at Scopus
  7. B. Yu, X. H. Sun, G. A. Calebotta, G. R. Dholakia, and M. Meyyappan, “One-dimensional germanium nanowires for future electronics,” Journal of Cluster Science, vol. 17, no. 4, pp. 579–597, 2006. View at Publisher · View at Google Scholar · View at Scopus
  8. W.-J. Zhao and Y.-X. Wang, “Geometries, stabilities, and magnetic properties of MnGen (n=216) clusters: density-functional theory investigations,” Journal of Molecular Structure, vol. 901, no. 1-3, pp. 18–23, 2009. View at Publisher · View at Google Scholar · View at Scopus
  9. W.-J. Zhao and Y.-X. Wang, “Geometries, stabilities, and electronic properties of FeGen (n=916) clusters: density-functional theory investigations,” Chemical Physics, vol. 352, no. 1–3, pp. 291–296, 2008. View at Publisher · View at Google Scholar · View at Scopus
  10. V. Kumar and Y. Kawazoe, “Metal-encapsulated caged clusters of germanium with large gaps and different growth behavior than silicon,” Physical Review Letters, vol. 88, no. 23, Article ID 235504, 4 pages, 2002. View at Scopus
  11. T. Van Hoof and M. Hou, “Structural and thermodynamic properties of Ag-Co nanoclusters,” Physical Review B, vol. 72, no. 11, Article ID 115434, 12 pages, 2005. View at Publisher · View at Google Scholar · View at Scopus
  12. E. E. Zhurkin and M. Hou, “Structural and thermodynamic properties of elemental and bimetallic nanoclusters: an atomic scale study,” Journal of Physics, vol. 12, no. 30, pp. 6735–6754, 2000. View at Publisher · View at Google Scholar · View at Scopus
  13. J. U. Reveles, P. Sen, K. Pradhan, D. R. Roy, and S. N. Khanna, “Effect of electronic and geometric shell closures on the stability of neutral and anionic TiNan (n=113) clusters,” Journal of Physical Chemistry C, vol. 114, no. 24, pp. 10739–10744, 2010. View at Publisher · View at Google Scholar · View at Scopus
  14. K. Meier, R. Cardoso-Gil, W. Schnelle, H. Rosner, U. Burkhardt, and U. Schwarz, “Thermal, magnetic, electronic, and superconducting properties of rare earth metal pentagermanides REGe5 (RE  =  La, Nd, Sm, Gd) and synthesis of TbGe5,” Zeitschrift für Anorganische und Allgemeine Chemie, vol. 636, no. 8, pp. 1466–1473, 2010. View at Publisher · View at Google Scholar · View at Scopus
  15. S. Furuse, K. Koyasu, J. Atobe, et al., “Experimental and theoretical characterization of MSi16-, MGe16-, MSn16- and MPb16- (M  =  Ti, Zr, and Hf): the role of cage aromaticity,” The Journal of Chemical Physics, vol. 129, no. 6, pp. 064311–064316, 2008. View at Publisher · View at Google Scholar
  16. X. Li and L.-S. Wang, “Experimental search and characterization of icosahedral clusters: Al12X (X  =  C, Ge, Sn, Pb),” Physical Review B, vol. 65, no. 15, Article ID 153404, 4 pages, 2002. View at Publisher · View at Google Scholar
  17. J. Wang and J.-G. Han, “A computational investigation of copper-doped germanium and germanium clusters by the density-functional theory,” The Journal of Chemical Physics, vol. 123, no. 24, Article ID 244303, 12 pages, 2005. View at Publisher · View at Google Scholar · View at Scopus
  18. X.-J. Li and K.-H. Su, “Structure, stability and electronic property of the gold-doped germanium clusters: AuGen (n=213),” Theoretical Chemistry Accounts, vol. 124, no. 5-6, pp. 345–354, 2009. View at Publisher · View at Google Scholar · View at Scopus
  19. V. Kumar and Y. Kawazoe, “Metal-encapsulated icosahedral superatoms of germanium and tin with large gaps: ZnGe12 and CdSn12,” Applied Physics Letters, vol. 80, no. 5, pp. 859–861, 2002. View at Publisher · View at Google Scholar · View at Scopus
  20. J. Lu and S. Nagase, “Metal-doped germanium clusters MGens at the sizes of n=12 and 10: divergence of growth patterns from the MSin clusters,” Chemical Physics Letters, vol. 372, no. 3-4, pp. 394–398, 2003. View at Publisher · View at Google Scholar · View at Scopus
  21. X. Zhang, G. Li, and Z. Gao, “Laser ablation of Co/Ge mixtures: a new type of endohedral structure, a semiconductor cage trapping a metal atom,” Rapid Communications in Mass Spectrometry, vol. 15, no. 17, pp. 1573–1576, 2001. View at Publisher · View at Google Scholar · View at Scopus
  22. Q. Jing, F.-Y. Tian, and Y.-X. Wang, “No quenching of magnetic moment for the GenCo (n=113) clusters: first-principles calculations,” The Journal of Chemical Physics, vol. 128, no. 12, Article ID 124319, 5 pages, 2008. View at Publisher · View at Google Scholar · View at Scopus
  23. J. Wang and J.-G. Han, “A theoretical study on growth patterns of Ni-doped germanium clusters,” Journal of Physical Chemistry B, vol. 110, no. 15, pp. 7820–7827, 2006. View at Publisher · View at Google Scholar · View at Scopus
  24. N. Kapila, I. Garg, V. K. Jindal, et al., “First principle investigation into structural growth and magnetic properties in GenCr clusters for n=113,” Journal of Magnetism and Magnetic Materials, vol. 324, no. 18, pp. 2885–2893, 2012. View at Publisher · View at Google Scholar
  25. J. Wang and J.-G. Han, “Geometries and electronic properties of the tungsten-doped germanium clusters: WGen (n=117 ),” Journal of Physical Chemistry A, vol. 110, no. 46, pp. 12670–12677, 2006. View at Publisher · View at Google Scholar · View at Scopus
  26. M. Kumar, N. Bhattacharyya, and D. Bandyopadhyay, “Architecture, electronic structure and stability of TM@Gen (TM  =  Ti, Zr and Hf, n=120) clusters: a density functional modeling,” Journal of Molecular Modeling, vol. 18, no. 1, pp. 405–418, 2012. View at Publisher · View at Google Scholar
  27. D. Bandyopadhyay, “Architectures, electronic structures, and stabilities of Cu-doped Gen clusters: density functional modeling,” Journal of Molecular Modeling, vol. 18, no. 8, pp. 3887–3902, 2012. View at Publisher · View at Google Scholar
  28. V. Kumar, A. K. Singh, and Y. Kawazoe, “Smallest magic caged clusters of Si, Ge, Sn, and Pb by encapsulation of transition metal atom,” Nano Letters, vol. 4, no. 4, pp. 677–681, 2004. View at Publisher · View at Google Scholar · View at Scopus
  29. M. M. Uţă, D. Cioloboc, and R. B. King, “Cobalt-centered ten-vertex germanium clusters: the pentagonal prism as an alternative to polyhedra predicted by the wade-mingos rules,” Inorganic Chemistry, vol. 51, no. 6, pp. 3498–3504, 2012. View at Publisher · View at Google Scholar
  30. R. B. King, I. Silaghi-Dumitrescu, and M. M. Uţǎ, “Endohedral beryllium atoms in ten-vertex germanium clusters: effect of a small interstitial atom on the cluster geometry,” Journal of Physical Chemistry A, vol. 115, no. 13, pp. 2847–2852, 2011. View at Publisher · View at Google Scholar · View at Scopus
  31. C. Tang, M. Liu, W. Zhu, et al., “Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M  =  Sc−Ni) clusters,” Computational and Theoretical Chemistry, vol. 969, no. 1–3, pp. 56–60, 2011. View at Publisher · View at Google Scholar
  32. A. Hirsch, Z. Chen, and H. Jiao, “Spherical aromaticity in Ih symmetrical fullerenes: the 2(N+1)2 rule,” Angewandte Chemie, vol. 39, no. 21, pp. 3915–3917, 2000.
  33. Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta, and P. von Ragué Schleyer, “Nucleus-independent chemical shifts (NICS) as an aromaticity criterion,” Chemical Reviews, vol. 105, no. 10, pp. 3842–3888, 2005. View at Publisher · View at Google Scholar · View at Scopus
  34. A. I. Boldyrev and L.-S. Wang, “All-metal aromaticity and antiaromaticity,” Chemical Reviews, vol. 105, no. 10, pp. 3716–3757, 2005. View at Publisher · View at Google Scholar · View at Scopus
  35. L.-M. Wang, S. Bulusu, W. Huang, R. Pal, L. S. Wang, and C. Z. Xiao, “Doping the golden cage Au16- with Si, Ge, and Sn,” Journal of the American Chemical Society, vol. 129, no. 49, pp. 15136–15137, 2007. View at Publisher · View at Google Scholar · View at Scopus
  36. R. Pal, L.-M. Wang, W. Huang, L. S. Wang, and X. C. Zeng, “Structural evolution of doped gold clusters: MAux- (M  =  Si, Ge, Sn; x  =  5−8),” Journal of the American Chemical Society, vol. 131, no. 9, pp. 3396–3404, 2009. View at Publisher · View at Google Scholar · View at Scopus
  37. M. Akutsu, K. Koyasu, J. Atobe, K. Miyajima, M. Mitsui, and A. Nakajima, “Electronic properties of Si and Ge atoms doped in clusters: InnSim and InnGem,” Journal of Physical Chemistry A, vol. 111, no. 4, pp. 573–577, 2007. View at Publisher · View at Google Scholar · View at Scopus
  38. C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Physical Review B, vol. 37, no. 2, pp. 785–789, 1988. View at Publisher · View at Google Scholar · View at Scopus
  39. A. D. Becke, “Density-functional exchange-energy approximation with correct asymptotic behavior,” Physical Review A, vol. 38, no. 6, pp. 3098–3100, 1988. View at Publisher · View at Google Scholar · View at Scopus
  40. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 09, Revision A. 02, Gaussian, Inc., Wallingford, UK, 2009.
  41. P. J. Hay and W. R. Wadt, “Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg,” The Journal of Chemical Physics, vol. 82, no. 1, pp. 270–283, 1985. View at Scopus
  42. W. R. Wadt and P. J. Hay, “Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi,” The Journal of Chemical Physics, vol. 82, no. 1, pp. 284–298, 1985. View at Scopus
  43. P. J. Hay and W. R. Wadt, “Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitale,” The Journal of Chemical Physics, vol. 82, no. 1, pp. 299–310, 1985. View at Scopus
  44. X.-J. Li, K.-H. Su, X.-H. Yang, et al., “Size-selective effects of geometry and electronic property on bimetallic Au-Ge nanoclusters,” to appear in. Computational and Theoretical Chemistry.
  45. N. M. O'Boyle, A. L. Tenderholt, and K. M. Langner, “Cclib: a library for package-independent computational chemistry algorithms,” Journal of Computational Chemistry, vol. 29, no. 5, pp. 839–845, 2008. View at Publisher · View at Google Scholar · View at Scopus
  46. F. London, “Théorie quantique des courants interatomiques dans les combinaisons aromatiques,” Journal de Physique et Le Radium, vol. 8, no. 10, pp. 397–409, 1937. View at Publisher · View at Google Scholar
  47. G. Schreckenbach and T. Ziegler, “Density functional calculations of NMR chemical shifts and ESR g-tensors,” Theoretical Chemistry Accounts, vol. 99, no. 2, pp. 71–82, 1998. View at Scopus
  48. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, “Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton,” The Journal of Chemical Physics, vol. 110, no. 16, pp. 7667–7676, 1999. View at Scopus
  49. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, “Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data,” Chemical Physics, vol. 311, no. 1-2, pp. 227–244, 2005. View at Publisher · View at Google Scholar · View at Scopus
  50. J. Wang and J. G. Han, “The growth behaviors of the Zn-doped different sized germanium clusters: a density functional investigation,” Chemical Physics, vol. 342, no. 1–3, pp. 253–259, 2007. View at Publisher · View at Google Scholar · View at Scopus
  51. J. E. Huheey, E. A. Keiter, and R. L. Keiter, Inorganic Chemistry: Principles of Structure and Reactivity, Harper Collins College, New York, NY, USA, 4th edition, 2000.
  52. P. Sen and L. Mitas, “Electronic structure and ground states of transition metals encapsulated in a Si12 hexagonal prism cage,” Physical Review B, vol. 68, no. 15, Article ID 155404, 4 pages, 2003. View at Scopus
  53. B. Silvi and A. Savin, “Classification of chemical bonds based on topological analysis of electron localization functions,” Nature, vol. 371, no. 6499, pp. 683–686, 1994. View at Publisher · View at Google Scholar · View at Scopus
  54. K. Joshi, D. G. Kanhere, and S. A. Blundell, “Abnormally high melting temperature of the Sn10 cluster,” Physical Review B, vol. 66, no. 15, Article ID 155329, 5 pages, 2002. View at Scopus
  55. A. Hirsch, Z. Chen, and H. Jiao, “Spherical aromaticity of inorganic cage molecules,” Angewandte Chemie, vol. 40, no. 15, pp. 2834–2838, 2001.
  56. T. B. Tai and M. T. Nguyen, “Lithium atom can be doped at the center of a germanium cage: the stable icosahedral Ge12Li cluster and derivatives,” Chemical Physics Letters, vol. 492, no. 4–6, pp. 290–296, 2010. View at Publisher · View at Google Scholar · View at Scopus
  57. R. B. King, T. Heine, C. Corminboeuf, and P. V. R. Schleyer, “Antiaromaticity in bare deltahedral silicon clusters satisfying Wade's and Hirsch's rules: an apparent correlation of antiaromaticity with high symmetry,” Journal of the American Chemical Society, vol. 126, no. 2, pp. 430–431, 2004. View at Publisher · View at Google Scholar · View at Scopus