; Gao Bin
; Liu Lei
; Ye Qing
; Chu Wang-Sheng
; Wu Zi-Yu] CAS, Beijing Synchrotron Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China
; [Wu Zi-Yu] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230026, Peoples R China
; [Wu Zi-Yu] Chinese Acad Sci, Theoret Phys Ctr Sci Facil, Beijing 100049, Peoples R China
Two isolated pentagon rule satisfying isomers Of C-76 are optimized. And 1(D-2) isomer is reconfirmed to be the relative more stable one. The X-ray absorption near-edge structure (XANES) spectra are theoretically characterized by the hybrid density functional theory (DFT) method in combination with the full core-hole potentials. Isomer identification of XANES spectra for C-76 is found and XANES. spectra dependence on local structure of fullerene is discussed.