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

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Nejatipour H, Dadsetani M. Carbon K edge structures of molecular crystals from first-principles: A comparison between phenanthrene and anthracene. IJPR. 2018; 18 (3) :490-490
URL: http://ijpr.iut.ac.ir/article-1-2158-en.html
Department of Physics, Lorestan University, Khoramabad, Iran , dadsetani.m@lu.ac.ir
Abstract:   (2196 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.

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Type of Study: Research | Subject: Condensed Matter Physics

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