Theoretical XANES spectra for C 76 isomers

Autor:	Wu Ziyu, Zhao Ting, Gao Bin, Liu Lei, Chu Wang-Sheng, Ye Qing
Rok vydání:	2009
Předmět:	Physics Nuclear and High Energy Physics Fullerene Astronomy and Astrophysics Local structure Spectral line XANES Condensed Matter::Materials Science Physics::Atomic and Molecular Clusters Physical chemistry Density functional theory Physics::Chemical Physics Absorption (chemistry) Instrumentation
Zdroj:	Chinese Physics C. 33:954-959
ISSN:	1674-1137
DOI:	10.1088/1674-1137/33/11/005
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::bcde49217807d466bf362f9da471e440 https://doi.org/10.1088/1674-1137/33/11/005 Zobrazit plný text záznamu