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بیست و نهمین کنفرانس شیمی آلی ایران
A DFT Study of a novel series of bithiazole derivatives
نویسندگان :
اکرم حسینیان ( دانشگاه تهران )
کلید واژه ها :
DFT،bithiazole،HOMO،LOMO
چکیده مقاله :
DFT is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. The electronic structure and PDOS of the material were simulated via density functional theory, using the Castep software. In Fig. It can be seen that the energy gap between HOMO and LUMO was calculated as 2.40 eV. Due to different Nitrogen atoms in the system which can have different participation in formation of energy levels, we labeled N1 atoms as N* and N2 atoms as N (amine).
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