Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT

Sun Jian-Min; Zhao Gao-Feng; Wang Xian-Wei; Yang Wen; Liu Yan; Wang Yuan-Xu

doi:10.7498/aps.59.7830

Abstract

Equilibrium geometries, charge distributions, stabilities, and electronic properties of the Cu-adsorbed (SiO2)n (n=1—8) clusters are investigated by using the density functional theory in the generalized gradient approximation for exchange-correlation functional. The results show that the Ag atom preferably binds to silicon atom with dangling bond, and the incoming Ag atoms tend to cluster on the existing Ag cluster leading to the formation of Ag islands. Therefore the ability for Si to lose electron is weaker, while the ability for Si to gain electron is stronger. In addition, the energy gaps between the highest occupied and the lowest unoccupied molecular orbitals remarkably decrease compared with the pure (SiO2)n (n=1—8) clusters, eventually approaching the near infrared radiation region.

Keywords:

Authors and contacts

1.
Institute of Computational Materials Science, Henan University, Kaifeng 475004, China

References

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Cited By

[1]	Helms D L 1969 Elements of Physical Geology (New York: Ronald)
[2]	Helms C R, Deal B E 1988 The Physics and Chemistry of SiO2 and the Si-SiO2 Interface (New York: Plenum)
[3]	234705
[4]	Salleo A, Taylor S T, Martin M C, Panero W R, Jeanloz R, Sands T, Genin, F Y 2003 Nat. Mater. 2 796
[5]	Che S, Garcia-Bennett A E, Yokoi T, Sakamoto K, Kunieda H, Terasaki O, Tatsumi T 2003 Nat. Mater. 2 801
[6]	Suzuki K, Ikari K, Imai H 2004 J. Am. Chem. Soc. 126 462
[7]	Harkless J A, Stilinger D K, Stillinger F H 1996 J. Phys. Chem. 100 1098
[8]	Li S, Silvers S J, El-Shall M S 1997 J. Phys. Chem. B 101 1794
[9]	Wang L S, Nicholas J B, Dupuis M, Wu H, Colson S D 1997 Phys. Rev. Lett. 78 4450
[10]	Liu X, Zhao G F, Guo L J, Wang X W, Zhang J, Jing Q, Luo Y H 2007 Chin. Phys. 16 3359
[11]	Liu Y Z, Luo C L 2004 Acta Phys. Sin. 53 592 (in Chinese) [刘玉真、王成林 2004 物理学报53 592]
[12]	Zhang C R, Chen Y H, Wang D B, Wu Y Z, Chen H S 2008 Chin. Phys. B 17 2938
[13]	Li B, Yang C L, Qi K T, Zhang Y, Sheng Y 2009 Acta Phys. Sin. 58 3104 (in Chinese) [李兵、杨传路、齐凯天、张岩、盛勇 2009 物理学报58 3104]
[14]	Sanchez A, Abbet S, Heiz U, Schneider W D, Hakkinen H, Barnett R N, Landman U 1999 J. Phys. Chem. A 103 9573
[15]	Fayet P, Granzer F, Hegenbart G, Moisar E, Pischel B, Wste L 1985 Phys. Rev. Lett. 55 3002
[16]	Lopez N, Illas F, Pacchioni G 1999 J. Phys. Chem. B 103 1712
[17]	Kuk Y, Kim D K, Suh Y D, Park K H, Noh H P, Oh S J, Kim S K 1993 Phys. Rev. Lett. 70 1948
[18]	Ohno T R, Chen Y, Harvey S E, Kroll G H, Benning P J, Weaver J H, Chibante L P F, Smalley R E 1993 Phys. Rev. B 47 2389
[19]	Rowe J E, Rudolf P, Tjeng L H, Malic R A, Meigs G, Chen C T, Chen J, Plummer W 1992 Int. J. Mod. Phys. B 6 3909
[20]	Owens D, Aldao C, Poirier D, Weaver J 1995 Phys. Rev. B 51 17068
[21]	Hebard A F, Ruel R R, Eom C B 1996 Phys. Rev. B 54 14052
[22]	Dunn A W, Cotier B N, Nogaret A, Moriaty P, Beton P H 1997 Appl. Phys. Lett. 71 2937
[23]	Yang G, Wang W, Yan L, Lu H, Yang G, Chen Z 2002 Opt. Commun. 209 445
[24]	Kreibig V, Vollmer M 1995 Optical Properties of Metal Clusters (New York: Springer-Verlag Berlin Heidelberg)
[25]	Mazzoldi P, Arnold G W, Battaglin G., Gonella F, Haglund R F 1996 J. Nonlinear Opt. Phys. Mater. 5 285
[26]	Lee M, Kim T S, Choi Y S 1997 J. Non-Cryst. Solids 211 143
[27]	Compagnini G, Scalisi A A, Puglisi O 2002 Phys. Chem. Chem. Phys. 4 2787
[28]	Kppe R, Schackel H 1992 Heteroat. Chem. 3 329
[29]	Mehner T, Schnckel H, Jouany C, Gadea F X, Barthelat J C 1992 Heteroat. Chem. 3 333
[30]	Chenier J H B, Howard J A, Joly H A, Mile B, Timms P L 1990 J. Chem. Soc., Chem. Commun. 1990 581
[31]	Howard J A, Jones R, Tse J S, Tomietto M, Timms P L, Seely A J 1992 J. Phys. Chem. 96 9144
[32]	Hirsch L R, Stafford R J, Bankson J A, Sershen S R, Rivera B, Price R E, Hazle J D, Halas N J, West J L 2003 Proc. Natl. Acad. Sci. U. S. A. 100 13549
[33]	Brongersma M 2003 Nat. Mater. 2 296
[34]	Hirsch L R, Jackson J B, Lee A, Halas N J 2003 Anal. Chem. 75 2377
[35]	Sun Q, Wang Q, Rao B K, Jena P 2004 Phys. Rev. Lett. 93 186803
[36]	Zhao G F, Zhi L L, Guo L J, Zeng Z 2007 J. Chem. Phys. 127
[37]	Huberg K P, Herzberg G 1989 Molecular Spectra and Molecular Structure-Ⅳ (New York: Van Nostrand-Reinhold)
[38]	Scherer J J, Paul J B, Collier C P, Saykally R J 1995 J. Chem. Phys. 102 5190
[39]	Lide D R 2000 CRC Handbook of Chemistry and Physics (New York: CRC)
[40]	Nayak S K, Rao B K, Khanna S N, Jena P 1998 J. Chem. Phys. 109 1245
[41]	Bromley S T, Zwijnenburg M A, Maschmeyer T 2003 Phys. Rev. Lett. 90 035502
[42]	Sun Q, Wang Q, Jena P 2004 Phys. Rev. Lett. 92 039601
[43]	Song J, Choi M 2002 Phys. Rev. B 65 241302
[44]	Erkoc S 2003 Chem. Phys. Lett. 369 605

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Vol. 59, Issue 11 - 2010-06-05

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