بررسی جذب گاز فسفین به نانولوله‌های BC3 و SiC با استفاده از نظریة تابعی چگالی

کلانتری فتوح, فروغ; نیری, مریم

doi:10.22055/jrmbs.2021.17272

بررسی جذب گاز فسفین به نانولوله‌های BC3 و SiC با استفاده از نظریة تابعی چگالی

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

¹ گروه شیمی، واحد یزد، دانشگاه آزاد اسلامی، یزد، ایران

² گروه مهندسی برق، واحد یزد، دانشگاه آزاد اسلامی، یزد، ایران

10.22055/jrmbs.2021.17272

چکیده

فسفین PH₃ گاز سمی و خطرناکی است که در اثر واکنش آلومینیوم فسفید یا قرص برنج در حضور آب، بخار آب یا اسید معده آزاد می‌‌شود. مسمومیت ناشی از فسفین بیشتر به قصد خودکشی است به‌طوری که دو سوم از مسمومین ناشی از آن جان خود را از دست می‌دهند. در این تحقیق با استفاده از روش نظریة تابعی چگالی، خواص ساختاری و الکترونیکی نانولوله‌های سیلیکون کاربید SiC و بور کاربید BC₃ (10،0) به‌عنوان حسگر بیولوژیکی گاز فسفین مورد بررسی قرار گرفته است. بدین منظور ابتدا گاز فسفین در فاصلة تعادلی یعنی مجموع شعاع اتمی B/C/Si و P/H، از دو جهت هیدروژن و فسفر به سطح نانولوله و درون نانولوله اضافه شد. سپس ساختارها به‌طور کامل بهینه شدند و مطالعات الکترونیکی بر روی ساختار‌های بهینه شده انجام گرفت. نتایج به‌دست آمده نشان دهندة تغییرات زیادی در خواص الکترونیکی نانولولة BC₃ بعد از جذب است. در نتیجه این نانولوله به‌طور بالقوه نه تنها قادر به جذب بلکه قادر به شناسایی گاز سمی و خطرناک فسفین است. در نهایت به‌منظور بررسی بیشتر برهم‌کنش‌های بین اتم‌ها مطالعات چگالی حالت‌های جزئی نیز انجام شد.

کلیدواژه‌ها

موضوعات

ماده چگال

عنوان مقاله [English]

Investigation of Phosphine gas Adsorption to SiC and BC3 Nanotubes using Density Functional Theory

نویسندگان [English]

Forough Kalantari fotooh ¹
Maryam Nayeri ²

¹ Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran

² Department of Electrical Engineering, Yazd Branch, Islamic Azad University, Yazd, Iran

چکیده [English]

Phosphine (PH3) is a toxic and harmful gas and is released by the reaction of aluminum phosphide or rice pill in the presence of water, water vapor or stomach acid. Poisoning caused by phosphine is more suicidal and two thirds of the poisoned ones die. In this paper, density functional theory has been used to investigat the structural and electronic properties of (10,0) BC3 and SiC nanotube. The PH3 molecule has been first placed at the equilibrium distance which is about the sum of atomic radius of B/C/Si of nanotube and P/H of phosphine molecule, inside and outside the nanotube from both H and P atom sides. Then the structure has been completely relaxed and the electronic calculations have been performed on relaxed structures. Considerable alternations are observed in electronic properties of BC3 nanotube which show that this nanotube is potentially a good candidate for detecting and adsorbing PH3 molecules. Partial densities of state calculations were also performed to find the origin of each adsorption.

کلیدواژه‌ها [English]

Rice pill
Density functional theory
Band gap
Phosphine
Nanotube

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