Author/Authors :
Kashtanov، نويسنده , , Stepan and Rubio-Pons، نويسنده , , Oscar and Luo، نويسنده , , Yi and إgren، نويسنده , , Hans and Stafstrِm، نويسنده , , Sven and Csillag، نويسنده , , Stefan، نويسنده ,
Abstract :
X-ray photoelectron and near-edge X-ray absorption fine-structure spectra (NEXAFS) of four isomers of C58N2 are predicted by means of density-functional theory calculations. A strong isomer dependence for both types of spectra are found. The spectroscopic findings are discussed in conjunction with results from electronic and geometric structure optimizations.
