FIRST PRINCIPLES STUDY ON STRUCTURAL AND MAGNETIC PROPERTIES OF SMALL AND PURE CARBON CLUSTERS (CN, N 5 2–12)

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AFSHAR MAHDI; BABAEI MAHBOOBEH; KORDBACHEH AMIR HOSSEIN

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Paper Information

Journal: JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL) Year:2014 | Volume:8 | Issue:4 Page(s): 103-108

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Title

FIRST PRINCIPLES STUDY ON STRUCTURAL AND MAGNETIC PROPERTIES OF SMALL AND PURE CARBON CLUSTERS (CN, N 5 2–12)

Author(s)

AFSHAR MAHDI | BABAEI MAHBOOBEH | KORDBACHEH AMIR HOSSEIN | Issue Writer Certificate

Keywords

CARBON CLUSTER

DENSITY FUNCTIONAL THEORY

NANOMAGNETISM

Abstract

We have demonstrated the structural and magnetic properties of small CARBON CLUSTERs (Cn, n=2-12) in the framework of collinear approximation using DENSITY FUNCTIONAL THEORY. The calculations were performed for amorphous, linear, and ring CARBON CLUSTERs using full-potential local-orbital method. We have obtained stable structures, total energies, total magnetic moments, and HOMOLUMO energy gap of these clusters. We have found that the amorphous CARBON CLUSTERs with minimum energy are not magnetic clusters, whereas their less-stable isomers with special configurations are ferromagnetic objects. Two robust magnetic moments were found for C5 carbon ring (6mB) and for pentagonal pyramid C6 structure (4mB).

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APA: Copy

AFSHAR, MAHDI, BABAEI, MAHBOOBEH, & KORDBACHEH, AMIR HOSSEIN. (2014). FIRST PRINCIPLES STUDY ON STRUCTURAL AND MAGNETIC PROPERTIES OF SMALL AND PURE CARBON CLUSTERS (C_N, N 5 2–12). JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL), 8(4), 103-108. SID. https://sid.ir/paper/318816/en

Vancouver: Copy

AFSHAR MAHDI, BABAEI MAHBOOBEH, KORDBACHEH AMIR HOSSEIN. FIRST PRINCIPLES STUDY ON STRUCTURAL AND MAGNETIC PROPERTIES OF SMALL AND PURE CARBON CLUSTERS (C_N, N 5 2–12). JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL)[Internet]. 2014;8(4):103-108. Available from: https://sid.ir/paper/318816/en

IEEE: Copy

MAHDI AFSHAR, MAHBOOBEH BABAEI, and AMIR HOSSEIN KORDBACHEH, “FIRST PRINCIPLES STUDY ON STRUCTURAL AND MAGNETIC PROPERTIES OF SMALL AND PURE CARBON CLUSTERS (C_N, N 5 2–12),” JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL), vol. 8, no. 4, pp. 103–108, 2014, [Online]. Available: https://sid.ir/paper/318816/en

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