Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
; Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China
; Royal Inst Technol, S-10691 Stockholm, Sweden
; Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
; Natl Ctr Nanosci & Technol, Beijing 100080, Peoples R China
Geometrical optimizations of two fullerenes, C-60 and C-70, have been performed by means of density-functional theory techniques. Based on the Gelius model, ultraviolet photoelectron spectra (UPS) Of C-60 and C-70 have been simulated. We have shown how the different local arrangements of carbon atoms of C-70 are responsible for the spectra. Our calculated spectra are in good agreement with the experimental counterparts.