期刊
STRUCTURAL CHEMISTRY
卷 20, 期 5, 页码 789-794出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-009-9468-2
关键词
Endohedral fullerene; Electronic property; Stability; Vibrational frequency; DFT
The structures, stabilities, and electronic properties of the endohedral fullerene GeH4@C-60 have been systematically studied by using the hybrid DFT-B3PW91 functional in conjunction with 6-31G(d) basis sets. Our calculated results show that the GeH4 molecule is more compact in the center of the C-60 cage and exists in molecular form inside the fullerene. The Zero-Point and BSSE corrected binding energy of GeH4@C-60 is -1.77 eV. The calculated HOMO-LUMO energy gap, the vertical ionization potentials (VIP) and vertical electron affinities (VEA) are similar to that of C-60 cage. It is indicated that GeH4@C-60 also seems to be very stable species. Natural population analysis on the GeH4@C-60 reveals that the central GeH4 only gain -0.06 charges from the C-60 cage. Additionally, the vibrational frequencies and active infrared intensities of GeH4@C-60 are also discussed.
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