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Structural and Magnetic Properties of 3d Transition‐Metal‐Atom Adsorption on Perfect and Defective Graphene: A Density Functional Theory Study
Author(s) -
Zhang Tingting,
Zhu Liyan,
Yuan Shijun,
Wang Jinlan
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201300563
Subject(s) - graphene , magnetic moment , density functional theory , transition metal , atom (system on chip) , crystallography , materials science , chemistry , condensed matter physics , molecular physics , atomic physics , computational chemistry , nanotechnology , physics , computer science , embedded system , catalysis , biochemistry
We systematically investigate the interactions and magnetic properties of a series of 3d transition‐metal (TM; Sc–Ni) atoms adsorbed on perfect graphene (G 6 ), and on defective graphene with a single pentagon (G 5 ), a single heptagon (G 7 ), or a pentagon–heptagon pair (G 57 ) by means of spin‐polarized density functional calculations. The TM atoms tend to adsorb at hollow sites of the perfect and defective graphene, except for G 6 Cr, G 5 Cr, and G 5 Ni. The binding energies of TMs on defective graphene are remarkably enhanced and show a V‐shape, with G N Cr and G N Mn having the lowest binding energies. Furthermore, complicated element‐ and defect‐dependent magnetic behavior is observed in G N TM. Particularly, the magnetic moments of G N TM linearly increase by about 1 μ B and follow a hierarchy of G 7 TM