Quantum mechanical comparison between two isomers of C24 fullerene nanocage
کد مقاله : 1248-PHYSCHEM20
سعید اکرامی، حمیدرضا شاملویی *
چکیده مقاله:
The C24 is one of the small fullerenes which has many structures. Between these structures two isomers are more common. One of the isomers has six 4-member rings and eight 6-member rings (6-4) and other has two 6-member rings and twelve 5-member rings (6-5). In this article the structure and stability of these 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 proved same results. In the calculation of electrical properties, the 6-5 isomer has lower Eg that cause more conductivity.
کلیدواژه ها:
Fullerene, stability, C24
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