نانومقیاس

نانومقیاس

طراحی نظری و تحلیل ساختار، خواص الکتریکی و نوری نانوغنچه‌های تشکیل‌شده از B36 و C20 با استفاده از روش DFT

نوع مقاله : مقاله پژوهشی

نویسندگان
1 گروه شیمی فیزیک-دانشکده شیمی- دانشگاه لرستان
2 گروه شیمی فیزیک-دانشکده شیمی- دانشگاه لرستان- خرم آباد- ایران
3 گرروه شیمی فیزیک-دانشکده شیمی- دانشگاه لرستان
چکیده
در این پژوهش، با پیوند نانوساختار دوبعدی بروفن (B36) بر روی فولرن C20، نانوغنچه‌هایی با ساختارهای نوین طراحی شده و پایداری آن‌ها با استفاده از محاسبات نظری بر پایه نظریه تابعی چگالی (DFT) مورد بررسی قرار گرفته است. به‌منظور ارزیابی پایداری و امکان‌پذیری تشکیل این نانوساختارها، بهینه‌سازی ساختار هندسی، تحلیل طیف ارتعاشی (IR) و محاسبه انرژی پیوستگی انجام شد. ویژگی‌های الکترونی این نانوغنچه‌ها از جمله انرژی اوربیتال‌های مرزی HOMO و LUMO و نیز شکاف انرژی (Eg) با استفاده از طیف چگالی حالات (DOS) تعیین گردید. نتایج نشان می‌دهد که نانوغنچه‌های طراحی‌شده در مقایسه با مولکول‌های اولیه، خواص الکتریکی بهتری از خود نشان می‌دهند. تحلیل توزیع بار الکترونی نیز نشان داد که نانوغنچه‌ها دارای ویژگی دوقطبی هستند، به‌گونه‌ای که بخش حاوی B36 دارای بار مثبت جزئی و بخش متشکل از C20 دارای بار منفی جزئی است. در نهایت، به‌منظور بررسی پتانسیل نوری این نانوساختارها، خواص نوری خطی و غیرخطی آن‌ها محاسبه شد و مشخص گردید که پیوند B36 به C20 منجر به بهبود قابل توجه پاسخ نوری آن‌ها می‌شود. امکان‌سنجی تشکیل نانوغنچه‌ها از B36 و C20 و ایجاد نانوغنچه‌های بور-کربن در این تحقیق بررسی شد و نشان داده شد که این نانوغنچه‌ها، به‌ویژه پیکربندی B، خواص الکترونیکی، نوری و ترمودینامیکی مناسبی دارند که امیدهایی را برای کاربرد آنها در فوتونیک، اپتوالکترونیک و نانوفناوری ایجاد می‌کند.
کلیدواژه‌ها
موضوعات

عنوان مقاله English

Theoretical design and analysis of the structure, electrical and optical properties of nanobuds composed of B36 and C20 using the DFT method

نویسندگان English

ُSamaneh Soleymani 1
Hamid Reza Shamlouei 2
Zeinab Biglari 3
1 Department of Physical Chemistry, Faculty of Chemistry, Lorestan University
2 Department of Physical Chemistry, Faculty of Chemistry, Lorestan University
3 Department of Physical Chemistry, Faculty of Chemistry, Lorestan University
چکیده English

In this study, by grafting a two-dimensional nanostructure of Borophene (B36) onto C20 fullerene, nanobuds with novel structures were designed and their stability was investigated using theoretical calculations based on density functional theory (DFT). In order to evaluate the stability and feasibility of forming these nanostructures, optimization of the geometric structure, vibrational spectrum (IR) analysis, and calculation of the binding energy were performed. The electronic properties of these nanobuds, including the energies of the HOMO and LUMO frontier orbitals and the energy gap (Eg), were determined using the density of states (DOS) spectrum. The results show that the designed nanobuds exhibit better electrical properties compared to the original molecules. The electron charge distribution analysis also showed that the nanobuds have a dipolar nature, such that the part containing B36 has a partial positive charge and the part consisting of C20 has a partial negative charge. Finally, in order to investigate the optical potential of these nanostructures, their linear and nonlinear optical properties were calculated and it was found that the B36 to C20 linkage leads to a significant improvement in their optical response. The feasibility of forming nanobuds from B36 and C20 and creating boron-carbon nanobuds was investigated in this research, and it was shown that these nanobuds, especially the B configuration, have suitable electronic, optical, and thermodynamic properties, which raises hopes for their application in photonics, optoelectronics, and nanotechnology.

کلیدواژه‌ها English

nanobud
Fullerene C20
Density Functional Theory
Electrical Properties
Non-Linear Optical Properties
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دوره 12، شماره 3
پاییز 1404
صفحه 287-301

  • تاریخ دریافت 12 شهریور 1404
  • تاریخ بازنگری 25 مهر 1404
  • تاریخ پذیرش 28 آبان 1404