Open AccessA STUDY OF THE ELECTRONIC PROPERTIES OF C60 MOLECULES
Author(s) -
Tong Guo-ping
Publication year - 1999
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.48.213
Subject(s) - rydberg formula , atomic orbital , atomic physics , ionization energy , physics , electron , molecule , electronic structure , ionization , homo/lumo , molecular physics , condensed matter physics , quantum mechanics , ion
The local wave function of π electrons is constructed according to the structural property of C60 molecules, and the hopping energies are calculated. For the unequal sp3 hybridization, when the effective nuclear charge number Z=1.112 the energy gap (LUMO-HOMO), bandwidth and ionization threshold (T3g-Hu) obtained by optimizing calculation are 1.70eV,12.19eV and 8.13eV,respectively, these coincide with the experimental results. The corresponding hopping energies are:-2.299eV and -2.113eV for the nearest neighbors; 0.103eV and 0.170eV for the next nearest neighbors; -0.036eV-0.013eV and -0.005eV for the third neighbors. On the other hand, the computed result also reveals that there are a lot of Rydberg orbitals for C60 molecules.