Theoretical Xanes Spectra For C-76 Isomers

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.