Fundamental Properties of Transition-Metals-Adsorbed Graphene

Ngoc Thanh Thuy Tran, Duy Khanh Nguyen, Shih Yang Lin, Godfrey Gumbs, Ming Fa Lin

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy, atom-dominated band structure, adatom-induced free carrier density as well as energy gap, spin-density distributions, spatial charge distribution, and atom-, orbital- and spin-projected density-of-states (DOS). The magnetic configurations are clearly identified from the total magnetic moments, spin-split energy bands, spin-density distributions and spin-decomposed DOS. Moreover, the single- or multi-orbital hybridizations in T−C, T−T, and C−C bonds can be accurately deduced from the careful analyses of the above-mentioned physical quantities. They are responsible for the optimal geometric structure, the unusual electronic properties, as well as the diverse magnetic properties. All the doped systems are metals except for the low-concentration Ni-doped ones with semiconducting behavior. In contrast, ferromagnetism is exhibited in various Fe/Co-concentrations but only under high Ni-concentrations. Our theoretical predictions are compared with available experimental data, and potential applications are also discussed.

Original languageEnglish
Pages (from-to)2473-2481
Number of pages9
JournalChemPhysChem
Volume20
Issue number19
DOIs
Publication statusPublished - 2019 Oct 2

Fingerprint

Adatoms
Graphite
Band structure
Transition metals
graphene
transition metals
Atoms
Ferromagnetism
Charge distribution
Bond length
Magnetic moments
Binding energy
Electronic properties
Spatial distribution
Carrier concentration
Magnetic properties
Energy gap
orbitals
Metals
adatoms

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Cite this

Tran, Ngoc Thanh Thuy ; Nguyen, Duy Khanh ; Lin, Shih Yang ; Gumbs, Godfrey ; Lin, Ming Fa. / Fundamental Properties of Transition-Metals-Adsorbed Graphene. In: ChemPhysChem. 2019 ; Vol. 20, No. 19. pp. 2473-2481.
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Fundamental Properties of Transition-Metals-Adsorbed Graphene. / Tran, Ngoc Thanh Thuy; Nguyen, Duy Khanh; Lin, Shih Yang; Gumbs, Godfrey; Lin, Ming Fa.

In: ChemPhysChem, Vol. 20, No. 19, 02.10.2019, p. 2473-2481.

Research output: Contribution to journalArticle

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