Structural and Magnetic Properties of 3d Transition‐Metal‐Atom Adsorption on Perfect and Defective Graphene: A Density Functional Theory Study | Zendy

Zhang Tingting | Zendy; Zhu Liyan | Zendy; Yuan Shijun | Zendy; Wang Jinlan | Zendy

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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

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