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Probing Structure, Thermochemistry, Electron Affinity and Magnetic Moment of Dysprosium-doped Silicon Clusters DySi_n(n = 3~10) and Their Anions with Double-hybrid Density Functional Theory

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【作者】 宁红梅顾晏松程琳杨桔材

【Author】 NING Hong-Mei;GU Yan-Song;CHENG Lin;YANG Ju-Cai;School of Chemical Engineering, Inner Mongolia University of Technology, and Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation;School of Energy and Power Engineering,Inner Mongolia University of Technology;

【机构】 School of Chemical Engineering, Inner Mongolia University of Technology, and Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry SimulationSchool of Energy and Power Engineering,Inner Mongolia University of Technology

【摘要】 The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity(AEA), vertical detachment energy(VDE), simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySin(n = 310) clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySin(n = 310) can be regarded as substituting a Si atom of the ground state structure of Sin+1 with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySin?(n = 310) differ from those of neutral. The ground state is quintuplet electronic state for DySin(n = 310) excluding DySi4 and DySi9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySin(n = 310) are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi4, DySi9, and DySin? with n = 4 and 610 participate in bonding. That is, DySinbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySin and their anions. The dissociation energies of Ln(Ln = Pr, Sm, Eu, Gd, Ho, and Dy) fromLn Sin and their anions were evaluated to examine the relative stabilities.

【Abstract】 The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity(AEA), vertical detachment energy(VDE), simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySin(n = 310) clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySin(n = 310) can be regarded as substituting a Si atom of the ground state structure of Sin+1 with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySin?(n = 310) differ from those of neutral. The ground state is quintuplet electronic state for DySin(n = 310) excluding DySi4 and DySi9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySin(n = 310) are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi4, DySi9, and DySin? with n = 4 and 610 participate in bonding. That is, DySinbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySin and their anions. The dissociation energies of Ln(Ln = Pr, Sm, Eu, Gd, Ho, and Dy) fromLn Sin and their anions were evaluated to examine the relative stabilities.

【基金】 Supported by the National Natural Science Foundation of China(21263010);Program for Innovative Research Team in Universities of Inner Mongolia Autonomous Region(NMGIRT-A1603);Inner Mongolia Natural Science Foundation(2015MS0216)
  • 【文献出处】 结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2018年06期
  • 【分类号】O641.1
  • 【被引频次】2
  • 【下载频次】52
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