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Computational study of structures and electronic properties of SimGen (m+n=9) clusters

Wu Li-Jun Sui Qiang-Tao Zhang Duo Zhang Lin Qi Yang

Computational study of structures and electronic properties of SimGen (m+n=9) clusters

Wu Li-Jun, Sui Qiang-Tao, Zhang Duo, Zhang Lin, Qi Yang
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  • The researches of the structural and electronic properties of silicon and germanium clusters are of great significance for developing novel microelectronic materials. This paper aims to study the geometric structures and electronic properties of SimGen (m+n=9) clusters by combining genetic algorithm and density functional tight binding method. The study shows that there are two low energy stable atomic stacking configurations for SimGen(m+n = 9) clusters: one is a pentagon double cone stacking two small adjacent pyramids, the other is a tetrahedron close packing with a Ge atom on a bridge. Both stacking configurations are changed greatly with gradually increasing the Ge atom number in the cluster. The shape of the lowest-energy configuration changes from the pentagon double cone stacking two adjacent pyramids on the same side into the pentagon double cone stacking two adjacent pyramids on both sides of the up and down. With this change, the electron distribution and the gap of the highest occupied molecular orbital and the lowest unoccupied molecular orbital gap are obviously dependent on the difference in components of Ge and Si elements contained.
    • Funds: Project supported by the National Basic Research Program of China (Grant No. 2011CB606403), the Fundamental Research Funds for the Central Universities, China (Grant No. N110205001), and the National Natural Science Foundation of China (Grant No. 51171044).
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    Wagner R S, Ellis W C 1964 Appl. Phys. Lett. 4 89

    [5]

    Pan Z W, Lar H, Au F C K 2000 Adv. Mater. 12 1186

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    [10]

    Honea E C, Ogura A, Murray C A, Raghavachari K, Sprenger W O, Jarrold M F, Brown W L 1993 Nature 366 42

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    Hunter J M, Fye L J, Jarrold M F, Bower J E 1994 Phys. Rev. Lett. 73 2063

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    Jarrold M F, Constant V A 1991 Phys. Rev. Lett. 67 2994

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    Jarrold M F, Bower J E 1992 J. Chem. Phys. 96 9180

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    Raghavachari K 1986 J. Chem. Phys. 84 5672

    [16]

    Dai Z X, Shi X Q, Zheng X H, Wang X L, Zeng Z 2007 Phys. Rev. B 75 155402

    [17]

    Aristides D Z 2001 Phys. Rev. A 64 023202

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    Zhu X L, Zeng X C 2003 J. Chem. Phys. 118 3558

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    Tsong T T 1984 Appl. Phys. Lett. 45 1149

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    Tsong T T 1984 Phys. Rev. B 30 4946

    [21]

    Yoo S, Zeng X C 2003 J. Chem. Phys. 119 1442

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    Yoo S, Zeng X C 2005 J. Chem. Phys. 123 164303

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    Yoo S, Zeng X C 2006 J. Chem. Phys. 124 054304

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    Yoo S, Zhao J J, Wang J L, Zeng X C 2004 J. Am. Chem. Soc. 126 13845

    [25]

    Yoo S, Shao N, Koehler C, Fraunhaum T, Zeng X C 2006 J. Chem. Phys. 124 164311

    [26]

    Qin W, Lu W C, Zhao L Z, Zang Q J, Wang C Z, Ho K M 2009 J. Phys.: Condens. Matter 21 455501

    [27]

    Bing D, Nguyen Q C, Fan X F, Kuo J L 2008 J. Phys. Chem. A 112 2235

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    Marim L R, Ueno L T, Machado F B C, Dal Pino Jr A 2007 Phys. Stat. Sol. B 244 3601

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    Rehman H, Springborg M, Dong Y 2009 Eur. Phys. J. D 52 39

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    Asaduzzaman A M, Springborg M 2006 Phys. Rev. B 74 165406

    [32]

    Asaduzzaman A M, Springborg M 2007 Eur. Phys. J. D 43 213

    [33]

    Porezag D, Frauenheim Th, Köhler T, Seifert G, Kaschner R 1995 Phys. Rev. B 51 12947

    [34]

    Elstner M, Porezag D, Jungnickel G, Elstner J, Haugk M, Frauenheim T, Suhai S, Seifert G 1998 Phys. Rev. B 58 7260

    [35]

    Seifert G, Porezag D, Frauenheim T 1996 Int. J. Quantum Chem. 58 185

    [36]

    Yuan Y, Cheng J L 2012 J. Chem. Phys. 137 044308

    [37]

    Ren L, Cheng L J, Feng Y, Wang X M 2012 J. Chem. Phys. 137 014309

    [38]

    Li R, Cheng L J 2012 Comput. Theor. Chem. 996 125

    [39]

    Yuan Y, Cheng J L 2013 Int. J. Quantum Chem. 113 1264

    [40]

    Li L F, Cheng L J 2013 J. Chem. Phys. 138 094312

    [41]

    Cheng L J, Yang J L 2013 J. Chem. Phys. 138 141101

    [42]

    Zhao Z Y, Yi J, Zhou D C 2014 Chin. Phys. B 23 017401

    [43]

    Bazterra V E, Ona O, Caputo M C, Ferraro M B, Fuentealba P, Facelli J C 2004 Phys. Rev. A 69 53202

    [44]

    Marin L R, Lemes M R, Dal Pino Jr A 2006 Phys. Stat. Sol. B 243 449

    [45]

    Zhao L Z, Lu W C, Qin W, Zang Q J, Wang C Z, Ho K M 2008 Chem. Phys. Lett. 455 225

    [46]

    Weber J, Alonso M I 1989 Phys. Rev. B 40 5683

  • [1]

    Liptak R W, Campbell S A, Kortshagen U 2009 Nanotechnology 20 035603

    [2]

    Morales A M, Lieber C M 1998 Science 279 208

    [3]

    Cui Y, Lieber C M 2001 Science 291 851

    [4]

    Wagner R S, Ellis W C 1964 Appl. Phys. Lett. 4 89

    [5]

    Pan Z W, Lar H, Au F C K 2000 Adv. Mater. 12 1186

    [6]

    Honing R E 1954 J. Chem. Phys. 22 1610

    [7]

    Bloomfied L A, Freeman R R, Brown W L 1985 Phys. Rev. Lett. 54 2246

    [8]

    Bloomfied L A, Geusic M E, Freeman R R, Brown W L 1985 Chem. Phys. Lett. 121 33

    [9]

    Heath J R, Liu Y, O'Brien S C, Zhang Q L, Curl R F, Tittel F K, Smalley R E 1985 J. Chem. Phys. 83 5520

    [10]

    Honea E C, Ogura A, Murray C A, Raghavachari K, Sprenger W O, Jarrold M F, Brown W L 1993 Nature 366 42

    [11]

    Arnold C C, Neumark D M 1993 J. Chem. Phys. 99 3353

    [12]

    Hunter J M, Fye L J, Jarrold M F, Bower J E 1994 Phys. Rev. Lett. 73 2063

    [13]

    Jarrold M F, Constant V A 1991 Phys. Rev. Lett. 67 2994

    [14]

    Jarrold M F, Bower J E 1992 J. Chem. Phys. 96 9180

    [15]

    Raghavachari K 1986 J. Chem. Phys. 84 5672

    [16]

    Dai Z X, Shi X Q, Zheng X H, Wang X L, Zeng Z 2007 Phys. Rev. B 75 155402

    [17]

    Aristides D Z 2001 Phys. Rev. A 64 023202

    [18]

    Zhu X L, Zeng X C 2003 J. Chem. Phys. 118 3558

    [19]

    Tsong T T 1984 Appl. Phys. Lett. 45 1149

    [20]

    Tsong T T 1984 Phys. Rev. B 30 4946

    [21]

    Yoo S, Zeng X C 2003 J. Chem. Phys. 119 1442

    [22]

    Yoo S, Zeng X C 2005 J. Chem. Phys. 123 164303

    [23]

    Yoo S, Zeng X C 2006 J. Chem. Phys. 124 054304

    [24]

    Yoo S, Zhao J J, Wang J L, Zeng X C 2004 J. Am. Chem. Soc. 126 13845

    [25]

    Yoo S, Shao N, Koehler C, Fraunhaum T, Zeng X C 2006 J. Chem. Phys. 124 164311

    [26]

    Qin W, Lu W C, Zhao L Z, Zang Q J, Wang C Z, Ho K M 2009 J. Phys.: Condens. Matter 21 455501

    [27]

    Bing D, Nguyen Q C, Fan X F, Kuo J L 2008 J. Phys. Chem. A 112 2235

    [28]

    Marim L R, Ueno L T, Machado F B C, Dal Pino Jr A 2007 Phys. Stat. Sol. B 244 3601

    [29]

    Rehman H, Springborg M, Dong Y 2009 Eur. Phys. J. D 52 39

    [30]

    Rehman H, Springborg M, Dong Y 2011 J. Phys. Chem. A 115 2005

    [31]

    Asaduzzaman A M, Springborg M 2006 Phys. Rev. B 74 165406

    [32]

    Asaduzzaman A M, Springborg M 2007 Eur. Phys. J. D 43 213

    [33]

    Porezag D, Frauenheim Th, Köhler T, Seifert G, Kaschner R 1995 Phys. Rev. B 51 12947

    [34]

    Elstner M, Porezag D, Jungnickel G, Elstner J, Haugk M, Frauenheim T, Suhai S, Seifert G 1998 Phys. Rev. B 58 7260

    [35]

    Seifert G, Porezag D, Frauenheim T 1996 Int. J. Quantum Chem. 58 185

    [36]

    Yuan Y, Cheng J L 2012 J. Chem. Phys. 137 044308

    [37]

    Ren L, Cheng L J, Feng Y, Wang X M 2012 J. Chem. Phys. 137 014309

    [38]

    Li R, Cheng L J 2012 Comput. Theor. Chem. 996 125

    [39]

    Yuan Y, Cheng J L 2013 Int. J. Quantum Chem. 113 1264

    [40]

    Li L F, Cheng L J 2013 J. Chem. Phys. 138 094312

    [41]

    Cheng L J, Yang J L 2013 J. Chem. Phys. 138 141101

    [42]

    Zhao Z Y, Yi J, Zhou D C 2014 Chin. Phys. B 23 017401

    [43]

    Bazterra V E, Ona O, Caputo M C, Ferraro M B, Fuentealba P, Facelli J C 2004 Phys. Rev. A 69 53202

    [44]

    Marin L R, Lemes M R, Dal Pino Jr A 2006 Phys. Stat. Sol. B 243 449

    [45]

    Zhao L Z, Lu W C, Qin W, Zang Q J, Wang C Z, Ho K M 2008 Chem. Phys. Lett. 455 225

    [46]

    Weber J, Alonso M I 1989 Phys. Rev. B 40 5683

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  • Received Date:  04 August 2014
  • Accepted Date:  11 September 2014
  • Published Online:  05 February 2015

Computational study of structures and electronic properties of SimGen (m+n=9) clusters

  • 1. College of Science, Northeastern University, Shenyang 110819, China;
  • 2. College of Science, Shenyang Ligong University, Shenyang 110159, China
Fund Project:  Project supported by the National Basic Research Program of China (Grant No. 2011CB606403), the Fundamental Research Funds for the Central Universities, China (Grant No. N110205001), and the National Natural Science Foundation of China (Grant No. 51171044).

Abstract: The researches of the structural and electronic properties of silicon and germanium clusters are of great significance for developing novel microelectronic materials. This paper aims to study the geometric structures and electronic properties of SimGen (m+n=9) clusters by combining genetic algorithm and density functional tight binding method. The study shows that there are two low energy stable atomic stacking configurations for SimGen(m+n = 9) clusters: one is a pentagon double cone stacking two small adjacent pyramids, the other is a tetrahedron close packing with a Ge atom on a bridge. Both stacking configurations are changed greatly with gradually increasing the Ge atom number in the cluster. The shape of the lowest-energy configuration changes from the pentagon double cone stacking two adjacent pyramids on the same side into the pentagon double cone stacking two adjacent pyramids on both sides of the up and down. With this change, the electron distribution and the gap of the highest occupied molecular orbital and the lowest unoccupied molecular orbital gap are obviously dependent on the difference in components of Ge and Si elements contained.

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