Theoretical study on (4, 4) armchair BN nanotubes for photocatalysis applications
Elham Pournamdari
Elham Pournamdari
Department of science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
زبان مقاله : انگلیسی |
تعداد صفحات مقاله : 1 صفحه |
نوع مقاله : چکیده |
ISC کد مقاله در : ISC4026_524546
چکیده
BN inorganic nanotubes have received considerable attraction due to their vast applications in industries, such as electronic, thermal, mechanical, optical, transport and photocatalysis properties, which play an important role in nanotechnological instruments integration [1-4] such as nanoelectronics, nanoscaling biotechnology and biosensors [5-7]. Boron-nitride nanotubes (BNNTs) are a wide band gap (5.5 eV) semiconductors that are independent of the chirality of the tube [8-10]. BNNTs with small zigzag boron nitride nanotubes are concerning to research subjects while they relive different characteristics. Ab initio and DFT calculations were performed to investigate on single-walled (4, 4) BN with an armchair chirality. Geometry optimization was done and the structure was relaxed at the level of density functional theory (DFT) by the Becke-3-Lee–Yang–Parr (B3LYP) method with 6-31G∗ basis set. The optimized parameters, thermodynamic and electronic properties such as total spin densities, Mulliken population charge, band gap and energy computations have been reported and have been carried out using the Gaussian 09 suites of programs [11].کليدواژه ها
BN nanotube, DFT, Ab initio, Semiconductor, Photocatalysisنحوه استناد به مقاله
در صورتی که می خواهید در اثر پژوهشی خود به این مقاله ارجاع دهید، به سادگی می توانید از عبارت زیر در بخش منابع و مراجع استفاده نمایید:Pournamdari , Elham , 1398 , Theoretical study on (4, 4) armchair BN nanotubes for photocatalysis applications , دومین کنفرانس ملی کاتالیست انجمن شیمی ایران
انتشار دهنده
محل انتشار : دومین کنفرانس ملی کاتالیست انجمن شیمی ایرانمشخصات برگزارکننده همایش : دانشگاه خوارزمي
تعداد مقالات : 215
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