caa a22 4500 605510822 CHVBK 20210128100648.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2702-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2702-5 Small copper-doped silicon clusters CuSin ( n =4-10) and their anions: structures, thermochemistry, and electron affinities [Elektronische Daten] [Lin Lin, Jucai Yang] 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. Springer-Verlag Berlin Heidelberg, 2015 Copper doped silicon clusters nationallicence Ground-state structure nationallicence Electron affinity nationallicence Dissociation energy nationallicence Lin Lin College of Science, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut Yang Jucai School of Chemical Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-13 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2702-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2702-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lin Lin College of Science, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut NATIONALLICENCE 700 1- Yang Jucai School of Chemical Engineering, Inner Mongolia University of Technology, 010051, Hohhot, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-13 1610-2940 21:6<1 2015 21 894