A computational study of the endohedral fullerene GeH4@C60

• Published in: Structural chemistry 2009, Vol.20 (5), p.789-794
• Main Authors: Peng, Sheng, Li, Xiao Jun, Zhang, Deng Xin, Zhang, Yan
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Original Research; Physical Chemistry; Theoretical and Computational Chemistry
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-009-9468-2

The structures, stabilities, and electronic properties of the endohedral fullerene GeH 4 @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 GeH 4 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 GeH 4 @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 GeH 4 @C 60 also seems to be very stable species. Natural population analysis on the GeH 4 @C 60 reveals that the central GeH 4 only gain −0.06 charges from the C 60 cage. Additionally, the vibrational frequencies and active infrared intensities of GeH 4 @C 60 are also discussed.