Abstract
The structures and energies of copper-doped small silicon clusters CuSi n (n = 4–10) and their anions were investigated systematically using CCSD(T)/aug-cc-pVTZ-DK//MP2/6-31G(2df,p), G4//MP2/6-31G(2df,p), and the B3LYP/6-311+G* basis set. The performance of the methods used for the prediction of energetic and thermodynamic properties was evaluated. Comparing experimental [Xu et al. (2012) J Chem Phys 136:104308] and theoretical calculations, it was concluded that the CCSD(T) results are very accurate and exhibit the best performance; the mean absolute deviation from experimental data was 0.043 eV. The excellent agreement of vertical detachment energy (VDE) between experimental results and CCSD(T) calculations indicates that the ground state structures of CuSi n − (n = 4–10) presented in this paper are reliable. For CuSi10, assigning 2.90±0.08 eV to the experimental adiabatic electron affinity (AEA) and 3.90±0.08 eV to the VDE is more reasonable than to 3.46±0.08 eV and 3.62±0.08 eV, respectively, based on the CCSD(T) calculations and the previous photoelectron spectrum of CuSi10 − (Xu et al., op. cit.). The AEAs of CuSi n (n = 4–10), excluding CuSi7, are in excellent agreement with experimental data, showing that the ground state structures of CuSi n (n = 4–6, 8–10) reported in this paper are reliable. CuSi10 is suggested to be the smallest endohedral ground state structure. However, adding an additional electron to CuSi10 pulls out the Cu atom from the center location, forming an exohedral ground state structure of CuSi10 −. The charge transfer and dissociation energy of Cu from CuSi n and their anions determined to examine the nature of bonding and their relative stabilities.
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References
Beck SM (1987) J Chem Phys 87:4233–4234
Honea EC, Ogura A, Peale DR, Félix C, Murray CA, Raghavachari K, Sprenger WO, Jarrold MF, Brown WL (1999) J Chem Phys 110:12161–12172
Guo LJ, Zhao GF, Gu YZ, Liu X, Zeng Z (2008) Phys Rev B 77:195417-1–195417-8
Koyasu K, Atobe J, Furuse S, Nakajima A (2008) J Chem Phys 129:214301-1–214301-7
Fan HW, Yang JC, Lu W, Ning HM, Zhang QC (2010) J Phys Chem A 114:1218–1223
Koyasu K, Atobe J, Akutsu M, Mitsui M, Nakajima A (2007) J Phys Chem A 111:42–49
Hiura H, Miyazaki T, Kanayama T (2001) Phys Rev Lett 86:1733–1736
Han JG, Hagelberg F (2009) J Comput Theor Nanosci 6:257–269
Wang J, Ma QM, Xu RP, Liu Y, Li YC (2009) Phys Lett A 373:2869–2875
Lu J, Yang JC, Xing ZF, Ning HM (2014) J Theor Comput Chem 13:1450038-1–1450038-24
Lu J, Yang JC, Kang YL, Ning HM (2014) J Mol Model 20:2114-1–2114-12
Guo LJ, Liu X, Zhao GF (2007) Chem Phys 126:234704-1–234704-7
Xu HG, Zhang ZG, Feng Y, Yuan JY, Zhao YC, Zheng WJ (2010) Chem Phys Lett 487:204–208
Kong XY, Xu HG, Zheng WJ (2012) J Chem Phys 137:064307-1–064307-9
Li JR, Wang GH, Yao CH, Mu YW, Wan JG, Han M (2009) J Chem Phys 130:164514-1–164514-9
Khanna SN, Rao BK, Jena P, Nayak SK (2003) Chem Phys Lett 373:433–438
Ma L, Zhao JJ, Wang JG, Lu QL, Zhu LZ, Wang GH (2005) Chem Phys Lett 411:279–284
Ren ZY, Li F, Guo P, Han JG (2005) J Mol Struct: THEOCHEM 718:165–173
Kumar V, Kawazoe Y (2001) Phys Rev Lett 87:045503-1–045503-4
Kumar V, Kawazoe Y (2002) Phys Rev B 65:073404-1–073404-4
Steven MB (1989) J Chem Phys 90:6306–6312
Jaeger JB, Jaeger TD, Duncan MA (2006) J Phys Chem A 110:9310–9314
Neukermans S, Wang X, Veldeman N, Janssens E, Silverans RE, Lievens P (2006) Int J Mass Spectrom 252:145–150
Janssens E, Gruene P, Meijer G, Woste L, Lievens P, Fielicke A (2007) Phys Rev Lett 99:063401-1–063401-4
Gruene P, Fielicke A, Meijer G, Janssens E, Ngan VT, Nguyen MT, Lievens P (2008) Chem Phys Chem 9:703–706
Ngan VT, Gruene P, Claes P, Janssens E, Fielicke A, Nguyen MT, Lievens P (2010) J Am Chem Soc 132:15589–15602
Xu HG, Wu MM, Zhang ZG, Yuan JY, Sun Q, Zheng WJ (2012) J Chem Phys 136:104308-1–104308-10
Dkhissi A (2008) Int J Quantum Chem 108:996–1003
Ovcharenko IV, Lester WA Jr, Xiao C, Hagelberg F (2001) J Chem Phys 114:9028–9032
Xiao CY, Abraham A, Quinn R, Hagelberg F, Lester WA Jr (2002) J Phys Chem A 106:11380–11393
Xiao C, Hagelberg F (2000) J Mol Struct: THEOCHEM 529:241–257
Ona O, Bazterra VE, Caputo MC, Ferraro MB, Fuentealba P, Facelli JC (2004) J Mol Struct: THEOCHEM 681:149–155
Lan YZ, Feng YL (2009) Phys Rev A 79:033201-1–033201-9
Hossain D, Pittman CU, Gwaltney SR (2008) Chem Phys Lett 451:93–97
He JG, Wu KC, Sa RJ, Li QH, Wei YQ (2010) Chem Phys Lett 490:132–137
He JG, Wu KC, Liu CP, Sa RJ (2009) Chem Phys Lett 483:30–34
Zdetsis AD (2007) Phys Rev B 75:085409-1–085409-10
Zdetsis AD, Koukaras EN, Garoufalis CS (2009) J Math Chem 46:971–980
Gueorguiev GK, Pacheco JM, Stafstrom S, Hultman L (2006) Thin Solid Films 515:1192–1196
Sen P, Mitas L (2003) Phys Rev B 68:1554041-1–1554041-4
Xiao CY, Hagelberg F, Lester WA (2002) Phys Rev B 66:075425-1–075425-23
Xiao C, Hagelberg F, Ovcharenko I, Lester WA Jr (2001) J Mol Struct: THEOCHEM 549:181–192
Hagelberg F, Yanov I, Leszczynski J (1999) J Mol Struct: THEOCHEM 487:183–192
Chuang FC, Hsu CC, Hsieh YY, Albao MA (2010) Chin J Phys 48:82–102
Li GL, Ma WL, Gao AM, Chen HY, Finlow D, Li QS (2012) J Theor Comput Chem 11:185–196
Jiang WY, Laury ML, Powell M, Wilson AK (2012) J Chem Theor Comput 8:4102–4111
Jiang WY, DeYonker NJ, Determan JJ, Wilson AK (2012) J Phys Chem A 116:870–885
Becke AD (1993) J Chem Phys 98:5648–5652
Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785–789
Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA (2009) J Phys Chem A 113:5170–5175
Mitin AV, Baker J, Pulay P (2003) J Chem Phys 118:7775–7782
Raghavachari K, Trucks GW, Pople JA, Gordon MH (1989) Chem Phys Lett 157:479–483
Watts JD, Gauss J, Bartlett RJ (1993) J Chem Phys 98:8718–8733
Balabanov NB, Peterson KA (2005) J Chem Phys 123:064107-1–064107-15
Douglas M, Kroll NM (1974) Ann Phys (NY) 82:89–155
Hess BA (1985) Phys Rev A 32:756–763
Hess BA (1986) Phys Rev A 33:3742–3748
Jansen G, Hess BA (1989) Phys Rev A 39:6016–6017
Scott AP, Radom L (1996) J Phys Chem 100:16502–16513
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA et al (2010) Gaussian 09 Revision C.01. Gaussian, Inc, Wallingford
Wu ZJ, Su ZM (2006) J Chem Phys 124:184306-1–184306-15
Tomonari M, Mochizuk YJ, Tanaka K (1999) Theor Chem Acc 101:332–335
Boldyrev AI, Simons J, Scherer JJ, Paul JB, Collie CP, Saykally RJ (1998) J Chem Phys 108:5728–5732
Turski P, Barysz M (1999) J Chem Phys 111:2973–2977
Plass W, Stoll H, Preuss H, Savin A (1995) J Mol Struct: THEOCHEM 339:67–81
Tsipis AC, Gkarmpounis DN (2012) J Comput Chem 33:2318–2331
Lefebvre Y, Schamps J (2000) J Mol Spectrosc 201:128–133
Scherer JJ, Paul JB, Collier CP, Saykally RJ (1995) J Chem Phys 102:5190–5199
Turski P, Barysz M (2000) J Chem Phys 113:4654–4661
Li S, Van Zee RJ, Weltner W Jr, Raghavachari K (1995) Chem Phys Lett 243:275–280
Hao DS, Liu JR, Yang JC (2008) J Phys Chem A 112:10113–10119
Yang JC, Xu WG, Xiao WS (2005) J Mol Struct: THEOCHEM 719:89–102
Raghavachari K (1986) J Chem Phys 84:5672–5686
Raghavachari K (1991) J Chem Phys 94:3670–3678
Vasiliev I, Ogut S, Chelikowsky JR (1997) Phys Rev Lett 78:4805–4808
King RB (1991) Z Phys D 18:189–191
Zhu XL, Zeng XC (2003) J Chem Phys 118:3558–3570
Ning HM, Fan HW, Yang JC (2011) Comput Theor Chem 976:141–147
Lee HM, Ge M, Sahu BR, Tarakeshwar P, Kim KS (2003) J Phys Chem B 107:9994–10005
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This work was supported by the National Natural Science Foundation of China (Grant No. 21263010).
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Lin, L., Yang, J. Small copper-doped silicon clusters CuSin (n = 4–10) and their anions: structures, thermochemistry, and electron affinities. J Mol Model 21, 155 (2015). https://doi.org/10.1007/s00894-015-2702-5
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DOI: https://doi.org/10.1007/s00894-015-2702-5