DFT study of Benzene, Coronene and Circumcoronene as zigzag graphene quantum dots

Document Type : Original Article

Authors

1 Solid State Department, Physics Faculty, K. N. Toosi University of Technology

2 Power and Electronics Faculty, Farabi University of Science and Technology

Abstract

Theoretically, graphene quantum dot (GQD) has proved to feature in several
important applications during recent decades. Generally, quantum dot, which is
of nano-scale size is comparable to the size of atoms and molecules, having
different properties from the bulk of the same materials. In Nano scales, the
electrical, optical, thermodynamic, and mechanical properties of samples are
directly related to the number of atoms constituting the sample, regarding size
and shape (type of edge, forms, and dimensions). In this paper three different
structures of GQDs with zigzag edges (Benzene, Coronene, and
Circumcoronene) have been considered and simulated using the DFT theory by
applying PBE functional in order to extract the thermal energy, electronic
energy, heat capacity, polarizability, and entropy of each structure. The
modification of each property with respect to the number of atoms in the GQD
are investigated, linear and nonlinear variations of these properties with respect
to the atom number are observed. Comparative study of Raman spectroscopy
between PBE and B3LYP functionals is studied for each size of the considered
GQDs. Also, revolution of the G peak in each case has been separately
investigated. All calculations are done by using the Gaussian 09W software
package based on 3-21G Gaussian basis sets.

Keywords

Article Title [فارسی]

مطالعه بنزن ، کرونن و سیرکومکرونن به عنوان نقاط کوانتومی گرافن، از دیدگاه نظریه تابعی چگالی

Authors [فارسی]

  • حامد اسدی 1
  • کاظم ژور 1
  • حامد زوار تربتی 2

1 گروه حالت جامد، دانشکده فیزیک، دانشگاه صنعتی خواجه نصیر الدین طوسی

2 گروه قدرت و الکترونیک، دانشگاه علوم و فنون فارابی

Abstract [فارسی]

در دهه های اخیر، چندین کاربرد مهم و متفاوت از دیدگاه نظری برای  نقاط کوانتومی گرافن (GQD) به اثبات رسیده است. به طور کلی ، نقطه کوانتومی که در ابعاد نانو است ، با اندازه اتم ها و مولکول ها قابل مقایسه است و دارای خواص متفاوت از مواد بالک یکسان است. در مقیاس نانو ، خصوصیات الکتریکی ، نوری ، ترمودینامیکی و مکانیکی نمونه ها از نظر اندازه و شکل (نوع لبه ، فرم ها و ابعاد) با تعداد اتم های تشکیل دهنده نمونه ارتباط مستقیم دارد. در این مقاله سه ساختار مختلف GQD با لبه های زیگزاگ (بنزن ، کرونن و سیرکوموکرونن) با استفاده از تابعیت PBE به منظور استخراج انرژی گرمایی ، انرژی الکترونیکی ، ظرفیت گرما ، قطبش پذیری و آنتروپی با استفاده از نظریه تابعی چگالی (DFT) در نظر گرفته و شبیه سازی شده است. در هر ساختار،  بهبود هر خاصیت با توجه به تعداد اتمها در GQD بررسی شده است ، تغییرات خطی و غیرخطی این خصوصیات با توجه به تعداد اتم ملاحظه می شود. مطالعه مقایسه ای طیف سنجی رامان بین تابعیت های  PBE و B3LYP برای هر یک از ابعاد مورد نظر از GQDs در نظر گرفته شده است. همچنین ، تشکیل قله G در هر مورد به طور جداگانه بررسی شده است. تمام محاسبات با استفاده از بسته نرم افزاری Gaussian 09W بر اساس مجموعه های پایه 3-21 G  گوسین انجام می شود.

Keywords [فارسی]

  • نظریه تابعی چگالی
  • نقاط کوانتومی
  • گرافن
  • طیف سنجی رامان
  • بنزن
  • کرونن
  • سیرکومکرونن
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