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 Si
n/Si
-n(n=7
10) 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 Si
7/Si
-7,Si
8/Si
-8,Si
9/Si
-9,and Si
10/Si
-10 are D
5h(()
1A′()
1)/D
5h(()
2A″()
2),C
2h(()
1A
g)/C
3υ(()
2A
2),C
s(()
1A′)/C
s(()
2A′),and C
3υ(()
1A
1)/C
3υ(()
2A
1) 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 Si
7,Si
8, Si
9,and Si
10 are 1.90,2.59,2.07,and 2.20 eV,respectively.