Probing the electronic structures and properties of neutral and charged CaSin- (n= 2–10) clusters using Gaussian-3 theory

Ohara, 2002, J. Phys. Chem. A, 106, 3702, 10.1021/jp012952c Grubisic, 2008, J. Chem. Phys., 129, 054302-1, 10.1063/1.2963500 Grubisic, 2009, J. Am. Chem. Soc., 131, 10783, 10.1021/ja805205r Koyasu, 2008, J. Chem. Phys., 129, 214301-1, 10.1063/1.3023080 Beck, 1989, J. Chem. Phys., 90, 6306, 10.1063/1.456684 Ohara, 2003, Chem. Phys. Lett., 371, 490, 10.1016/S0009-2614(03)00299-9 Koyasu, 2007, J. Phys. Chem. A, 111, 42, 10.1021/jp066757f Kishi, 1997, J. Chem. Phys., 107, 3056, 10.1063/1.474661 Kishi, 1997, J. Chem. Phys., 107, 10029, 10.1063/1.474160 Peng, 2008, J. Chem. Phys., 128, 084711-1, 10.1063/1.2834691 Zhang, 2004, J. Chem. Phys., 120, 5104, 10.1063/1.1647060 Zhao, 2006, J. Phys. Chem. A, 110, 4071, 10.1021/jp055551w Cao, 2008, Eur. Phys. J. D, 49, 343, 10.1140/epjd/e2008-00172-5 Cao, 2009, J. Mol. Struct. (Theochem), 895, 148, 10.1016/j.theochem.2008.10.035 Zhao, 2009, J. Chem. Phys., 131, 114-312-1 Ma, 2005, Chem. Phys. Lett., 411, 279, 10.1016/j.cplett.2005.06.062 Khanna, 2003, Chem. Phys. Lett., 373, 433, 10.1016/S0009-2614(03)00511-6 Li, 2009, J. Chem. Phys., 130, 164514-1 Kumar, 2002, Chem. Phys. Lett., 363, 319, 10.1016/S0009-2614(02)01184-3 Torres, 2011, Int. J. Quantum. Chem., 111, 444, 10.1002/qua.22750 Guo, 2007, J. Chem. Phys., 126, 234704-1 Guo, 2006, J. Phys. Chem. A, 110, 7453, 10.1021/jp060130f Koukaras, 2006, Phys. Rev. B, 73, 235417-1, 10.1103/PhysRevB.73.235417 Sporea, 2006, J. Phys. Chem. A, 110, 6032, 10.1021/jp0567927 Sporea, 2006, J. Phys. Chem. A, 110, 1046, 10.1021/jp055014b Sporea, 2007, J. Mol. Struct. (Theochem), 802, 85, 10.1016/j.theochem.2006.09.019 Sporea, 2007, J. Chem. Phys., 127, 164306-1, 10.1063/1.2790018 Lin, 2008, J. Mol. Struct. (Theochem), 851, 197, 10.1016/j.theochem.2007.11.014 Yang, 2008, Theor. Chem. Account., 121, 83, 10.1007/s00214-008-0452-5 Corkill, 1993, Phys. Rev. B, 48, 17138, 10.1103/PhysRevB.48.17138 Binning, 2005, J. Phys. Chem. A, 109, 754, 10.1021/jp0459413 Majumder, 2004, Phys. Rev. B, 70, 245426-1 Fan, 2010, J. Phys. Chem. A, 114, 1218, 10.1021/jp910326a Fan, 2010, J. Mol. Struct. (Theochem), 958, 26, 10.1016/j.theochem.2010.07.022 Curtiss, 1998, J. Chem. Phys., 109, 7764, 10.1063/1.477422 Curtiss, 2001, J. Chem. Phys., 114, 9287, 10.1063/1.1366337 Gaussian 03, Revision C.02, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004. Hao, 2008, J. Phys. Chem. A, 112, 10113, 10.1021/jp804393k Zhu, 2003, J. Chem. Phys., 118, 3558, 10.1063/1.1535906 Yang, 2005, J. Mol. Struct. (Theochem), 719, 89, 10.1016/j.theochem.2004.12.035 Hao, 2009, Theor. Chem. Account., 124, 431, 10.1007/s00214-009-0635-8 The DEs of MgSin Clusters Reported in Ref. [34] are Incorrect. We Corrected them to 1.75eV for MgSi2, 1.59eV for MgSi3, 0.61eV for MgSi4, 1.57eV for MgSi5, 0.64eV for MgSi6, 0.15eV for MgSi7, 0.79eV for MgSi8, 0.97eV for MgSi9, and 0.91eV for MgSi10. All of these are Slightly Larger Than Those Reported in Ref. [34] by 0.02–0.03eV. Raghavachari, 1988, J. Chem. Phys., 89, 2219, 10.1063/1.455065