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The structures of Cun-1Au clusters are examined using the genetic algorithm, and the static polarizabilities and optical absorption spectra are investigated by first principles computations within the static and time-dependent versions of the density functional theory. The static polarizabilities decrease after being doped by one Au atom due to the strengthened screening effect of d electrons, which can also be weakened by three-dimensional structures. The optical spectra computed within the time-dependent density functional theory indicate that the screening effect also leads to the quenching of oscillator strengths. A deeper analysis of d-orbit indicates d-orbit is the main contributor in the optical excitation while its growing up is not directly influenced by the strengthened screening effect. The research on Cu6-nAun (n=0–6) clusters in a fixed size system verifies our arguments further. Our calculation results are in good agreement with the experimental data on the optical absorption spectra, which are closer to the experimental data than the earlier theoretical results.
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Keywords:
- mixed noble metal clusters /
- static polarizabilities /
- B3LYP-TDDFT /
- optical absorption spectra
[1] Cho E C, Pedro H C, Xia Y N 2009 Adv. Mater. 21 1
[2] Ming T, Feng W, Tang Q 2009 Am. Chem. Soc. 131 16350
[3] Kumar P S, Santos I P, Gonzalezi B R 2008 Nanotechnology 19 015606
[4] Li X Y, Zhang Y, Jiao L S 2006 Acta Phys. Sin 55 2078 (in Chinese) [李向阳, 张芸, 焦力实 2006 物理学报 55 2078]
[5] Ren X F, Zhan C L, Huang Y F 2008 Chin. Phys. Lett. 25 559
[6] Yang H, Yang L D, Ma Y 2005 Chin. Phys. 14 1665
[7] Gao H J, Liu F, Chen S T 2005 Chin. Phys. 14 2269
[8] Xu Z C, Gao H J, Xiao C W 2008 Chin. Phys. B 17 2066
[9] Idrobo J C, Walkosz W, Yip S F, Oeguet S, Wang J L, Jellinek J 2007 Phys. Rev. B 76 20542220
[10] Baishya K, Idrobo J C, Ogut S 2011 Phys. Rev. B 83 24540224
[11] Lecoultre S 2011 J. Chem. Phys. 134 74302
[12] Lecoultre S, Rydlo A, Felix C 2011 J. Chem. Phys. 134 0743037
[13] Wang H Q, Kuang X Y, Li H F 2010 Phys. Chem. Chem. Phys. 12 5156
[14] Wang J, Wang G, Zhao J 2002 Phys. Rev. B 66 35418
[15] Beeke A D 1993 J. Chem. Phys. 98 5648
[16] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[17] Mielich B, Savin A, Stoll H, Preuss H 1989 Chem. Phys. Lett. 157 200
[18] Wang H Y, Li X B, Tang Y J, King R B, Schaefer H F 2007 Chin. Phys. 16 1660
[19] Zhao Y, Li Z, Yang J 2009 Phys. Chem. Chem. Phys. 11 2329
[20] Tanaka H, Neukermans S, Janssens E, Silverans R E, Lievens P 2003 J. Chem. Phys. 119 7115
[21] Hay P J, Wadt W R 1985 J. Chem. Phys. 82 270
[22] Bishea G A, Pinegar J C, Morse M D 1991 J. Chem. Phys. 95 5630
[23] Oganov A R 2010 Modern Methods of Crystal Structure Prediction (Wiley-VCH)
[24] Nagle J K 1990 J. Am. Chem. Soc. 112 4741
[25] Calaminici, Patrizia 2000 J. Chem. Phys. 113 2199
[26] Ogut S, Idrobo J C, Jellinek J 2006 Journal of Cluster Science 17 609
[27] Vitto Del A, Sousa C, Illas F, Pacchioni G 2004 J. Chem. Phys. 121 7457
[28] Bosko S I, Moskaleva L V, Matveev A V, Rosch N 2007 J. Chem. Phys. 111 6870
[29] Wang X, Wan X, Zhou H 2002 J. Mol. Struct.: Theochem 579 221
[30] Shenstone A G 1948 Philos. Trans. R. Soc. London A 241 297
[31] Lecoultre S, Rydlo A, Felix C 2011 Journal of Chemical Physics 134 0743037
[32] Bishea G A 1991 J. Chem. Phys. 95 5630
[33] Bishea G A 1991 J. Chem. Phys. 95 8765
[34] Vasiliev I, Ogut S, Chelikowsky J R 1997 Phys. Rev. Lett. 78 4805
[35] Jackson K A, Yang M, Chaudhuri I 2005 Phys. Rev. A 71 033205
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[1] Cho E C, Pedro H C, Xia Y N 2009 Adv. Mater. 21 1
[2] Ming T, Feng W, Tang Q 2009 Am. Chem. Soc. 131 16350
[3] Kumar P S, Santos I P, Gonzalezi B R 2008 Nanotechnology 19 015606
[4] Li X Y, Zhang Y, Jiao L S 2006 Acta Phys. Sin 55 2078 (in Chinese) [李向阳, 张芸, 焦力实 2006 物理学报 55 2078]
[5] Ren X F, Zhan C L, Huang Y F 2008 Chin. Phys. Lett. 25 559
[6] Yang H, Yang L D, Ma Y 2005 Chin. Phys. 14 1665
[7] Gao H J, Liu F, Chen S T 2005 Chin. Phys. 14 2269
[8] Xu Z C, Gao H J, Xiao C W 2008 Chin. Phys. B 17 2066
[9] Idrobo J C, Walkosz W, Yip S F, Oeguet S, Wang J L, Jellinek J 2007 Phys. Rev. B 76 20542220
[10] Baishya K, Idrobo J C, Ogut S 2011 Phys. Rev. B 83 24540224
[11] Lecoultre S 2011 J. Chem. Phys. 134 74302
[12] Lecoultre S, Rydlo A, Felix C 2011 J. Chem. Phys. 134 0743037
[13] Wang H Q, Kuang X Y, Li H F 2010 Phys. Chem. Chem. Phys. 12 5156
[14] Wang J, Wang G, Zhao J 2002 Phys. Rev. B 66 35418
[15] Beeke A D 1993 J. Chem. Phys. 98 5648
[16] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[17] Mielich B, Savin A, Stoll H, Preuss H 1989 Chem. Phys. Lett. 157 200
[18] Wang H Y, Li X B, Tang Y J, King R B, Schaefer H F 2007 Chin. Phys. 16 1660
[19] Zhao Y, Li Z, Yang J 2009 Phys. Chem. Chem. Phys. 11 2329
[20] Tanaka H, Neukermans S, Janssens E, Silverans R E, Lievens P 2003 J. Chem. Phys. 119 7115
[21] Hay P J, Wadt W R 1985 J. Chem. Phys. 82 270
[22] Bishea G A, Pinegar J C, Morse M D 1991 J. Chem. Phys. 95 5630
[23] Oganov A R 2010 Modern Methods of Crystal Structure Prediction (Wiley-VCH)
[24] Nagle J K 1990 J. Am. Chem. Soc. 112 4741
[25] Calaminici, Patrizia 2000 J. Chem. Phys. 113 2199
[26] Ogut S, Idrobo J C, Jellinek J 2006 Journal of Cluster Science 17 609
[27] Vitto Del A, Sousa C, Illas F, Pacchioni G 2004 J. Chem. Phys. 121 7457
[28] Bosko S I, Moskaleva L V, Matveev A V, Rosch N 2007 J. Chem. Phys. 111 6870
[29] Wang X, Wan X, Zhou H 2002 J. Mol. Struct.: Theochem 579 221
[30] Shenstone A G 1948 Philos. Trans. R. Soc. London A 241 297
[31] Lecoultre S, Rydlo A, Felix C 2011 Journal of Chemical Physics 134 0743037
[32] Bishea G A 1991 J. Chem. Phys. 95 5630
[33] Bishea G A 1991 J. Chem. Phys. 95 8765
[34] Vasiliev I, Ogut S, Chelikowsky J R 1997 Phys. Rev. Lett. 78 4805
[35] Jackson K A, Yang M, Chaudhuri I 2005 Phys. Rev. A 71 033205
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