کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7921732 | 1511752 | 2018 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Methane storage capacity of carbon fullerenes and their mechanical and electronic properties: Experimental and theoretical study
ترجمه فارسی عنوان
ظرفیت ذخیره سازی فلزات فولر کربن و خواص مکانیکی و الکترونیکی آنها: مطالعه تجربی و نظری
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
چکیده انگلیسی
The storage capacity of carbon fullerenes with confined methane molecules was investigated by means of DFT. Based on our calculations; C60 and C84 fullerenes with one methane molecule can form a stable complex. The binding energy of C60@1CH4 and C84@1CH4 was negative and equals to-0.638â¯eV and â0.5593â¯eV, respectively. C180 with twelve confined methane molecules has a stable structure. However, C180 tends to store just six methane molecules and the binding energy for the 6CH4@C180 complex was minimal (â0.256â¯eV). Regarding obtained results on the electronic properties, the values of the energy gap for 1CH4@C60, 1CH4@C84 and 6CH4@C180 complexes were 1.1â¯eV, 0.87â¯eV and 0.94â¯eV, respectively. We have also studied the mechanical properties of C60, C84, 1CH4@C60 and 6CH4@C180 by the use of DFT and experimental procedure. Moreover, the stability of 1CH4@C60 and 6CH4@C180 complexes was studied in the temperature range between 300â¯K and 1200â¯K. We found that the complex structures were slightly distorted and the values of Young's modulus of them with increasing in the temperature value decreased significantly.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 211, 1 June 2018, Pages 192-199
Journal: Materials Chemistry and Physics - Volume 211, 1 June 2018, Pages 192-199
نویسندگان
R. Mohajeri, M. Jahanshahi, M. Ghorbanzadeh Ahangari,