Comparison of Sn _n(n=2–15) neutral and ionic structures

Abstract

A large number of the isomers of neutral and ionic Sn _n(n=2–15) clusters have been designed and optimized at the level of MP2/LANL2DZ with the aid of the Gaussian 09 software package. The most stable geometric structures of ionic(cationic and anionic) Sn clusters have been compared with the corresponding neutral geometries. Most structures of Sn _n ⁺ and Sn _n are similar to each other except for the structures of those with n=5, 11 and 15; while the anions Sn _n ⁻ are almost different from Sn _n clusters with n=9–15 except for Sn₁₂ ⁻ and Sn₁₄ ⁻. The electronic properties have been calculated, including binding energy, second difference in energy, HOMO-LUMO gaps, ionization potentials, and electron affinities.

Keywords

Sn cluster / Geometric structure / Electronic property

References

[1] Jones R O. J. Chem. Phys., 1999, 110: 5189.

[2] Handschuh H, Gantefor G, Kessler B, Bechthold P S, Eberhardt W. Phys. Rev. Lett., 1995, 74: 1095.

[3] Jones R O, Seifert G. Phys. Rev. Lett., 1997, 79: 443.

[4] Yoo S, Zeng X C. J. Chem. Phys., 2006, 124: 184309.

[5] Qin W, Lü W C, Zhao L Z, Zang Q J, Chen G J, Wang C Z, Ho K M. J. Chem. Phys., 2009, 131: 124507.

[6] Yoo S, Zeng X C. J. Chem. Phys., 2006, 124: 054304.

[7] Zhu X L, Zeng X C, Lei Y A, Pan B C. J. Chem. Phys., 2004, 120: 8985.

[8] Zhao L Z, Lü W C, Qin W, Zang Q J, Wang C Z, Ho K M. J. Chem. Phys. A, 2008, 112: 5815.

[9] Qin W, Zang Q J, Lü W C, Wang C Z, Ho K M. Chem. Res. Chinese Universities, 2011, 27(2): 313.

[10] Li X P, Lü W C, Zang Q J, Chen G J, Wang C Z, Ho K M. J. Phys. Chem. A, 2009, 113: 6217.

[11] Li X P, Lü W C, Wang C Z, Ho K M. J. Phys.: Condens. Mat., 2010, 22: 465501.

[12] Li X P, Zhang W, Lü W C, Wang C Z, Ho K M. Chem. Res. Chinese Universities, 2010, 26(6): 996.

[13] Burgers W G, Groen L. J. Discuss. Faraday Soc., 1957, 23: 183.

[14] Shvartsburg A A, Jarrold M F. Phys. Rev. Lett., 2000, 85: 2530.

[15] Tai Y, Murakami J, Majumder C, Kumar V, Mizuseki H, Kawazoe Y. Eur. Phys. J. D, 2003, 24: 295.

[16] Tai Y, Murakami J, Majumder C, Kumar V, Mizuseki H, Kawazoe Y. J. Chem. Phys., 2002, 117: 4317.

[17] Watanabe M, Saito Y, Nishigaki S, Node T. Japan. J. Appl. Phys., 1988, 27: 344.

[18] Drebov N, Oger E, Rapps T, Kelting R, Schooss D, Weis P, Kappes M M, Ahlrichs R. J. Chem. Phys., 2010, 133: 224302.

[19] LaiHing K, Wheeler R G, Wilson W L, Duncan M A. J. Chem. Phys., 1987, 87: 3401.

[20] Assadollahzadeh B, Schafer S, Schwerdtfeger P A. J. Comp. Chem., 2010, 31: 929.

[21] Gupta U, Reber A C, Melko J J, Khanna S N, Castleman A W Jr. Chem. Phys. Lett., 2011, 505: 92.

[22] Shvartsburg A A, Jarrold M F. Phys. Rev. A, 1999, 60: 1235.

[23] Cui L F, Wang L M, Wang L S. J. Chem. Phys., 2007, 126: 064505.

[24] Frisch M. J., Trucks G. W., Schlegel H. B., et al., Gaussian 09, Revision A.01, Gaussian Inc., Wallingford CT, 2009

[25] Yoshida S, Fuke K. J. Chem. Phys., 1999, 111: 3880.