论文部分内容阅读
Two isolated pentagon rule satisfying isomers of C76 are optimized.And 1(D2) 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 C76 is found and XANES spectra dependence on local structure of fullerene is discussed.
Two isolated pentagon rules are isomers of C76 are optimized. And 1 (D2) 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 C76 is found and XANES spectra dependence on local structure of fullerene is discussed.