Sin/Sin-(n=710)的结构和电子亲合能的研究

Structure and Electron Affinity of Silicon Sin/Sin-(n=710)

  • 摘要: 选用4种不同的密度泛函理论方法(B 3LYP,BLYP,BP 86,B 3P 86),在全电子的双ζ加极化加弥散函数基组(DZP++)下,对S in/S in-(n=710)体系进行研究,获得它们的基态结构和电子亲合能.预测S i7/S i7-,S i8/S i8-,S i9/S i9-和S i10/S i1-0的基态结构分别为D5h(1A1′)/D5h(2A2)″,C2h(1Ag)/C3υ(2A2),Cs(1A′)/Cs(2A′)和C3υ(1A1)/C3υ(2A1).理论预测S i

     

    Abstract: Four kinds of density functional theory(DFT) methods(B3LYP,BLYP,BP86,and B3P86) are employed to predict the molecular structures and adiabatic electron affinities of Sin/Si-n(n=710) species.The basis set is double-ζ plus polarization quality with additional s-and p-type diffuse functions,labeled as DZP++.The ground states of Si7/Si-7,Si8/Si-8,Si9/Si-9,and Si10/Si-10 are D5h(()1A′()1)/D5h(()2A″()2),C2h(()1Ag)/C(()2A2),Cs(()1A′)/Cs(()2A′),and C(()1A1)/C(()2A1) respectively.Compared with the experimental values,the BLYP method is the best for electron affinities.The electron affinities corrected by zero-point vibrational energies for Si7,Si8, Si9,and Si10 are 1.90,2.59,2.07,and 2.20 eV,respectively.

     

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