The pristine and C, Si or Ge substituted (5, 5) BeO nanotube: A Computational DFT study of NMR parameters
- سال انتشار: 1397
- محل انتشار: بیستمین کنگره شیمی ایران
- کد COI اختصاصی: IRANCC20_092
- زبان مقاله: انگلیسی
- تعداد مشاهده: 242
نویسندگان
Department of Chemistry, Ph.D. student of Physical Chemistry, Islamic Azad University of Boroujerd, Boroujerd, Iran
Department of Chemistry, Faculty of Science, Islamic Azad University of Boroujerd, Boroujerd, Iran
چکیده
To investigate the influence of C, Si or Ge doping on electrostatic structure properties including bond length, bond angles, tip diameters, dipole moments, band gaps andNMR parameters we considered an armchair model of (5,5) beryllium oxide nanotubes (BeONTs) of 1.67 nm length, consisting of 60 Be and 60 O atoms. To this aim Density Functional Theory calculations were performed at the B3LYP/6-31G* level of theory, the Gaussian 03 Program suites. The calculations revealed that Bond distances and tip diameters did not detect any changes in the doped models. The dipole moments of the doped structures show significant changes due to the dopant effect with respect to the pristine model. In comparison with the pristine model, band gaps of doped models are reduced, and increased their electrical conductance. Our results revealed that Si-doped BeONTs are more reactive than C or Ge-doped BeONTs for Contributing in intermolecular interactions. The results of NMR revealed that the activity of these nanotubes to participate in intermolecular interactions increases with the arrival of impurities, in particular carbon and silicon. Quantum data such as electronica, softness, andchemical potential all confirm these results.کلیدواژه ها
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