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arXiv · 1207.4380

Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet

Junjie He·ShuangYing Ma·Pan Zhou·C. X. Zhang·Chaoyu He·L. Z. Sun
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Abstract

The electronic and magnetic properties of single 3d transition-metal(TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using first-principles calculations within the density functional framework. We find that the adsorption of TM atom not only efficiently modulates the electronic structures of GDY/GY system, but also introduces excellent magnetic properties, such as half-metal and spin-select half-semiconductor. Such modulation originates from the charge transfer between TM adatom and the GDY/GY sheet as well as the electron redistribution of the TM intra-atomic s, p, and d orbitals. Our results indicate that the TM adsorbed GDY/GY are excellent candidates for spintronics.

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Junjie He, ShuangYing Ma, Pan Zhou, C. X. Zhang, Chaoyu He, L. Z. Sun. 2013-01-10. Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet. https://doi.org/10.1021/jp307408u

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