Volume 18, Issue 3 ((Iranian Journal of Physics Research,Fall 2018)                   IJPR 2018, 18(3): 490-490 | Back to browse issues page


XML Persian Abstract Print


Department of Physics, Lorestan University, Khoramabad, Iran , dadsetani.m@lu.ac.ir
Abstract:   (1641 Views)

By means of ab-initio calculations on the basis of the FPLAPW method, we compared the energy loss near edge structure (ELNES) of carbon K edges in crystalline phenanthrene and its isomer, anthracene. In these two organic compounds, different non-equivalent carbon atoms can result in distinct K edge spectra due to the different carbon-carbon bond lengths, as a characteristic behavior of the molecular crystals. The smaller bond lengths push the ELNES features to the higher energies. In anthracene, the energy position of the edge-onset appears at lower energies due to its smaller electronic band gap. At the onset of the  C K edge of anthracene, the strong splitting of the π* peak into two peaks is observable. Compared to the  C K edge in anthracene, due to the slightly larger C–C bond length in phenanthrene, the peak position of the main σ structure has a red shift. The ELNES spectrum of crystalline phenanthrene includes electron transition of 1s carbon orbital to π* and σ* states. In anthracene, the first two intense features have contributions of π* orbitals. Consideration of the core-hole approximation by means of super-cells and the collection of semi-angles at magic value are essential to obtain reasonable ELNES spectra.

Full-Text [PDF 593 kb]   (397 Downloads)    
Type of Study: Research | Subject: Condensed Matter Physics