CIVILICA We Respect the Science
(ناشر تخصصی کنفرانسهای کشور / شماره مجوز انتشارات از وزارت فرهنگ و ارشاد اسلامی: ۸۹۷۱)

First principles study on structural and magnetic properties of small and pure carbon clusters (C(n), n = 2 − 12)

عنوان مقاله: First principles study on structural and magnetic properties of small and pure carbon clusters (C(n), n = 2 − 12)
شناسه ملی مقاله: JR_JTAP-8-4_007
منتشر شده در شماره 4 دوره 8 فصل December در سال 1393
مشخصات نویسندگان مقاله:

Mahdi Afshar - Department of Physics, Iran University of Science and Technology, Narmak, Tehran ۱۶۳۴۵, Iran
Mahboobeh Babaei - Department of Physics, Iran University of Science and Technology, Narmak, Tehran ۱۶۳۴۵, Iran
Amir Hossein Kordbacheh - Department of Physics, Iran University of Science and Technology, Narmak, Tehran ۱۶۳۴۵, Iran

خلاصه مقاله:
We have demonstrated the structural and magnetic properties of small carbon clusters (C(n), n = 2 − 12) in theframework of collinear approximation using density functional theory. The calculations were performed foramorphous, linear, and ring carbon clusters using full-potential local-orbital (FPLO) method. We have obtained stablestructures, total energies, total magnetic moments, and HOMO-LUMO energy gap of these clusters. We have foundthat the amorphous carbon clusters with minimum energy are not magnetic clusters whereas their less-stableisomers with special configurations are ferromagnetic objects. Two robust magnetic moments were found for C5carbon ring and for pentagonal pyramid C6 structure.

کلمات کلیدی:
Carbon cluster; Density functional theory; Nanomagnetism

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/763567/