Bonding and charge transfer by metal adatom adsorption on graphene
| Title | Bonding and charge transfer by metal adatom adsorption on graphene |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Liu XJ, Wang CZ, Yao YX, Lu WC, Hupalo M, Tringides MC, Ho KM |
| Journal Title | Physical Review B |
| Volume | 83 |
| Pages | 235411 |
| Date Published | 06/10 |
| ISBN Number | 1098-0121 |
| Accession Number | ISI:000291462100012 |
| Keywords | atoms, augmented-wave method, basis-set, initio, total-energy calculations |
| Abstract | Adsorption of the alkali-, group-III, and 3d-transition-metal adatoms (Na, K, Al, In, V, Fe, Co, and Ni) on graphene was studied systematically by first-principles calculations. The bonding character and electron transfer between the metal adatoms and graphene were analyzed using the recently developed quasi-atomic minimal basis set orbitals (QUAMBOs) approach. The calculations showed that the interaction between alkali-metal adatoms and graphene is ionic and has minimal effects on the lattice and electronic states of the graphene layer, in agreement with previous calculations. For group-III metal adatom adsorptions, mixed covalent and ionic bonding is demonstrated. In comparison, 3d-transition-metal adsorption on graphene exhibits strong covalent bonding with graphene. The majority of the contributions to the covalent bonds are from strong hybridization between the d(x2-y2) and d(yz) orbitals of the 3d-transition-metal adatoms and p(z) orbitals of the carbon atoms. The strong covalent bonds cause large in-plane lattice distortions in the graphene layer. Charge redistributions upon adsorptions also induce significant electric dipole moments and affect the magnetic moments. |
| URL | <Go to ISI>://000291462100012 |
| DOI | 10.1103/PhysRevB.83.235411 |
| Alternate Journal | Phys Rev BPhys Rev B |
