Work

Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT+U Calculations

Year: 2012

Type: article

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 density functional theory (DFT). It is found that the electronic structures of TM-GDY/GY are sensitive to the value of the on-site Coulomb energy for the TM 3d orbital. It is crucial to use DFT+U method and accurately account for the electron correlation in the calculations. By using linear response method, we are able to determine the U eff value for all TM adatom. 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 spin-polarized half-semiconductor. Such modulation originates from the charge transfer between TM adatom and 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.

Source: The Journal of Physical Chemistry C

DOI: 10.1021/jp307408u

Authors: Junjie He, Shuang Ying Ma, Pan Zhou, C. X. Zhang, Chaoyu He, L. Z. Sun

Institution: Xiangtan University

Language: English

Topic: Graphene research and applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, Hunan Provincial Innovation Foundation for Postgraduate, Program for New Century Excellent Talents in University, Specialized Research Fund for the Doctoral Program of Higher Education of China