Theoretical Studies of the Magnetism of the First-Row Adatom on the Silicon Carbide (SiC) Nanotube

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• 作者：Jing-xiang Zhao ; Yi-hong Ding ; Qing-hai Cai ; Xiao-guang Wang ; Xuan-zhang Wang
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：March 11, 2010
• 年：2010
• 卷：114
• 期：9
• 页码：3825-3829
• 全文大小：255K
• 年卷期：v.114,no.9(March 11, 2010)
• ISSN：1932-7455

文摘

Recently, light-element magnets have received great interest because they can overcome the technological limitations that normal transition metal-based magnetic materials would encounter. In this article, through density functional theory (DFT) methods, we systematically explore the magnetic properties and electronic structures of the adsorbed silicon carbide (SiC) nanotubes by various first-row atoms (H, Li, Be, B, C, N, O, and F). It is found that the studied eight atoms can be effectively adsorbed to the SiC nanotube with the adsorption energy ranging from 1.36 to 5.59 eV. Furthermore, the adsorption of H, Li, B, N, and F atoms can induce magnetization, whereas no magnetism is observed when Be, C, and O atoms are adsorbed on the SiC tube. Additionally, we study whether the local magnetic moments can result in collective magnetism involving long-range magnetic coupling, which is a crucial issue for applications. The present work provides a theoretical guidance to tune the magnetic properties of the SiC nanotube via selective atomic adsorption, which is useful to design the magnetic semiconductors or build blocks for spintronic devices.