The pristine and C, Si or Ge substituted (5, 5) BeO nanotube: A Computational DFT study of NMR parameters

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 236

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شناسه ملی سند علمی:

IRANCC20_092

تاریخ نمایه سازی: 28 اردیبهشت 1398

چکیده مقاله:

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.

نویسندگان

Mehrangiz Atyabi

Department of Chemistry, Ph.D. student of Physical Chemistry, Islamic Azad University of Boroujerd, Boroujerd, Iran

Goodarz Mohseni Roozbahani

Department of Chemistry, Faculty of Science, Islamic Azad University of Boroujerd, Boroujerd, Iran