بررسی ذوب و واجذبی فلوئوروگرافن یک سویه و دو سویه به روش دینامیک مولکولی

پدرام, یلدا; مرصوصی, فرح; یوسف بیگی, سارینا

doi:10.22055/jrmbs.2021.17015

بررسی ذوب و واجذبی فلوئوروگرافن یک سویه و دو سویه به روش دینامیک مولکولی

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

گروه فیزیک، دانشکده مهندسی انرژی و فیزیک، دانشگاه صنعتی امیرکبیر، تهران، ایران

10.22055/jrmbs.2021.17015

چکیده

جذب فلوئور بر گرافن سبب تنظیم گاف انرژی آن و درنتیجه گرافن آلائیده به فلوئور یکی از ترکیبات کاربردی در صنایع الکترونیک است. ما در این مقاله با استفاده از روش شبیه‌سازی دینامیک مولکولی، فرآیند ذوب و واجذبی اتم‌های فلوئور و تغییرات ساختاری در اثر افزایش دما در گرافن که از یک (فلوروگرافن یک سویه) یا از هر دوسوی صفحه آن (فلوروگرافن دوسویه) به فلوئور آلائیده شده‌است را بررسی و سپس نتایج بدست آمده را با ساختارهای گرافن آلائیده به هیدروژن در چینش‌های مشابه مقایسه کردیم. نتایج ما نشان می‌دهد که گذار از فاز جامد به مایع در فلوروگرافن دوسویه هنگامی که غلظت آلائیدگی به بیش از %50 می‌رسد همراه با تشکیل رشته‌های پلیمری از فلوئورهای متصل به کربن است. در مقابل نتایج نشان می‌دهند که در فلوئوروگرافن یک سویه قبل از فرآیند گذار از فاز جامد به مایع، اتم‌های فلوئور از سطح گرافن جدا شده وسپس گرافن ذوب می‌شود. همچنین محاسبات ما نشان می‌دهد که بر خلاف ساختارهای فلوئوروگرافن دو سویه، تغییرات ساختاری ناشی از افزایش دما در ساختارهای هیدروگرافن یک سویه و دو سویه مشابه با فلوروگرافن یک سویه است با این تفاوت که واجذبی در دمای پایین‌تری رخ می‌دهد.

کلیدواژه‌ها

موضوعات

ماده چگال

عنوان مقاله [English]

The study of melting and desorption process of single-sided and both-sided fluorinated graphene using molecular dynamics

نویسندگان [English]

yalda pedram
farah marsusi
Sarina Yousefbeigi

Department of Physics, Energy Engineering and Physics, Amirkabir University of Technology, Tehran, Iran

چکیده [English]

Fluorine adsorption on graphene adjusts its band gaps, therefore fluorinated graphene is one of the functional compounds in the electronics industry. In this paper, we investigate the process of melting, fluorine desorption and structural changes due to increasing temperature in single-sided and both-sided fluorinated graphene within molecular dynamics theory and compare the results with the same configuration of hydrogenated graphene structures. Our results reveal that the transition phase from solid-state to the molten state in both-sided fluorinated graphene is accompanied by the formation of polymer chains of carbon and fluorine atoms if the concentration of fluorine atoms extend beyond 50%. In contrast, the results show that in single-sided fluorinated graphene the fluorine atoms are desorbed from the graphene surface, before the beginning of the transition phase. Our calculations also indicate that, unlike two-sided fluorinated graphene structures, the structural changes caused by the increase in temperature in single-sided and both-sided hydrogenated graphene are similar to that of single-sided fluorinated graphene, but at a lower temperature.

کلیدواژه‌ها [English]

Molecular dynamics. Single-sided fluorinated graphene
Both-sided fluorinated graphene
Melting point
Desorption

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