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

[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 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 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

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 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 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

[1]	Luo Qiang, Yang Heng, Guo Ping, Zhao Jian-Fei. Density functional theory calculation of structure and electronic properties in N-methane hydrate. Acta Physica Sinica, 2019, 68(16): 169101. doi: 10.7498/aps.68.20182230
[2]	Zhang Chen-Jun, Wang Yang-Li, Chen Chao-Kang. Density functional theory of InCn+(n=110) clusters. Acta Physica Sinica, 2018, 67(11): 113101. doi: 10.7498/aps.67.20172662
[3]	Yang Zhen-Qing, Bai Xiao-Hui, Shao Chang-Jin. Density functional theory studies of (TiO2)12 quantum ring and its electronic properties when doped with transition metal compounds. Acta Physica Sinica, 2015, 64(7): 077102. doi: 10.7498/aps.64.077102
[4]	Dai Guang-Zhen, Jiang Xian-Wei, Xu Tai-Long, Liu Qi, Chen Jun-Ning, Dai Yue-Hua. Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study. Acta Physica Sinica, 2015, 64(3): 033101. doi: 10.7498/aps.64.033101
[5]	Lü Jin, Yang Li-Jun, Wang Yan-Fang, Ma Wen-Jin. Density functional theory study of structure characteristics and stabilities of Al2Sn(n=2-10) clusters. Acta Physica Sinica, 2014, 63(16): 163601. doi: 10.7498/aps.63.163601
[6]	Wen Jun-Qing, Zhang Jian-Min, Yao Pan, Zhou Hong, Wang Jun-Fei. A density functional theory study of small bimetallic PdnAl (n =18) clusters. Acta Physica Sinica, 2014, 63(11): 113101. doi: 10.7498/aps.63.113101
[7]	Wen Jun-Qing, Xia Tao, Wang Jun-Fei. A density functional theory study of small bimetallic PtnAl (n=18) clusters. Acta Physica Sinica, 2014, 63(2): 023103. doi: 10.7498/aps.63.023103
[8]	Xie Xiao-Dong, Hao Yu-Ying, Zhang Ri-Guang, Wang Bao-Jun. Lithium-doped tris (8-hydroxyquinoline) aluminum studied by density functional theory. Acta Physica Sinica, 2012, 61(12): 127201. doi: 10.7498/aps.61.127201
[9]	Zhang Bei, Bao An, Chen Chu, Zhang Jun. Density-functional theory study of ConCm (n=15, m=1,2) clusters. Acta Physica Sinica, 2012, 61(15): 153601. doi: 10.7498/aps.61.153601
[10]	Sun Lu-Shi, Zhang An-Chao, Xiang Jun, Guo Pei-Hong, Liu Zhi-Chao, Su Sheng. Density functional study of interation of Hg with small gold clusters. Acta Physica Sinica, 2011, 60(7): 073103. doi: 10.7498/aps.60.073103
[11]	Zhang Zhi-Long, Chen Yu-Hong, Ren Bao-Xing, Zhang Cai-Rong, Du Rui, Wang Wei-Chao. Density functional theory study on the structure and properties of (HMgN3)n(n=15) clusters. Acta Physica Sinica, 2011, 60(12): 123601. doi: 10.7498/aps.60.123601
[12]	Gao Tao, Zhou Jing-Jing, Chen Yun-Gui, Wu Chao-Ling, Xiao Yan. Spatial configurations and X-ray absorption of Ti catalyzing on NaAlH4 surfaces: Car-Parrinello molecular dynamics and density functional theory study. Acta Physica Sinica, 2010, 59(10): 7452-7457. doi: 10.7498/aps.59.7452
[13]	Jin Rong, Chen Xiao-Hong. Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica, 2010, 59(10): 6955-6962. doi: 10.7498/aps.59.6955
[14]	Lin Feng, Zheng Fa-Wei, Ouyang Fang-Ping. A density functional theory study on water adsorption on TiO2-terminated SrTiO3（001） surface. Acta Physica Sinica, 2009, 58(13): 193-S198. doi: 10.7498/aps.58.193
[15]	Li Xi-Bo, Wang Hong-Yan, Luo Jiang-Shan, Wu Wei-Dong, Tang Yong-Jian. Density functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters. Acta Physica Sinica, 2009, 58(9): 6134-6140. doi: 10.7498/aps.58.6134
[16]	Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Pu Zhong-Sheng. Density functional theory study of the structures and properties of (Li3N)n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(7): 4174-4181. doi: 10.7498/aps.57.4174
[17]	Li Xi-Bo, Luo Jiang-Shan, Guo Yun-Dong, Wu Wei-Dong, Wang Hong-Yan, Tang Yong-Jian. Density functional theory study of the stability, electronic and magnetic properties of Scn, Yn and Lan (n＝2—10) clusters. Acta Physica Sinica, 2008, 57(8): 4857-4865. doi: 10.7498/aps.57.4857
[18]	Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Yuan Li-Hua, Li Yan-Long. Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters. Acta Physica Sinica, 2008, 57(10): 6265-6270. doi: 10.7498/aps.57.6265
[19]	Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Ma Jun. Density functional theory study of ［Mg(NH2)2］n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(8): 4866-4874. doi: 10.7498/aps.57.4866
[20]	Chen Yu-Hong, Zhang Cai-Rong, Ma Jun. Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica, 2006, 55(1): 171-178. doi: 10.7498/aps.55.171

Catalog

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

Metrics

Abstract views: 7880
PDF Downloads: 828
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板