First principle investigation of electronic structure and optical behaviors of 2-amino-4-fluorododec-4-encarbolic acid

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43928138" target="_blank" >RIV/49777513:23640/15:43928138 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.mssp.2014.12.014" target="_blank" >http://dx.doi.org/10.1016/j.mssp.2014.12.014</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.mssp.2014.12.014" target="_blank" >10.1016/j.mssp.2014.12.014</a>

Result language
angličtina
Original language name
First principle investigation of electronic structure and optical behaviors of 2-amino-4-fluorododec-4-encarbolic acid
Original language description
The electronic structure and dispersion of optical susceptibilities of 2-amino-4-fluorododec-4-encarbolic acid were calculated using all-electron full potential linear augmented plane wave method based on density functional theory. Perdew-Burke-Ernzerhofgeneralized gradient approximation (PBE-GGA) and Engel Vosko generalized gradient approximation (EV-GGA) were used to solve the exchange correlation functional. The EV-GGA scheme was selected to obtain better band gap value (4.91 eV) as compared to GGA-PBE (4.75 eV). The valence electron charge density plots show foremost covalent nature of the bonds. The C-C bond is pure covalent bond while C-H, C-F, C-O, N-H and C-N configuration show dominant covalent bond with small percentage of ionicity. The calculated spectral peaks in epsilon(2)(omega) show electron transition between the occupied and unoccupied bands. The calculated absorption coefficient I(omega) and reflectivity spectra R(omega) of 2-amino-4-fluorododec-4-encarbolic acid sho
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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