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Quantum mechanical comparison between two isomers of C24 fullerene nanocage

عنوان مقاله: Quantum mechanical comparison between two isomers of C24 fullerene nanocage
شناسه ملی مقاله: ISPTC20_136
منتشر شده در بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰) در سال 1396
مشخصات نویسندگان مقاله:

Saeed Ekrami - Lorestan University, Chemistry Department, Khorram Abad
Hamid Reza Shamlouei - Lorestan University, Chemistry Department, Khorram Abad

خلاصه مقاله:
The C24 is one of the small fullerenes which has many structures. Between these structures twoisomers are more common. One of the isomers has six 4-member rings and eight 6-member rings (6-4) andanother has two 6-member rings and twelve 5-member rings (6-5). In this article the structure and stability ofthese isomers were studied using Gaussian 09 package. The result of energy calculates shown that C24 (6-5)isomer has lower energy that means more stability. Also calculation of Free energy and Enthalpy provedsame results. In the calculation of electrical properties, the 6-5 isomer has lower Eg that cause moreconductivity.

کلمات کلیدی:
Fullerene, stability, C24

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/741870/