On the origin of the C induced $p4g$ reconstruction of Ni(001)

Abstract

First principles calculations of the geometric and electronic structures have been performed for two coverages (0.25 ML and 0.5 ML) of C on Ni(001) to understand the mechanism of the Ni(001) reconstruction induced by carbon adsorption. The calculated structural behavior of the system is in a good agreement with experimental observations. The calculated path and energetics of the $c(2\times 2)$ -- $p4g$ reconstruction in C${}_{0.5}$/Ni(001) is provided. A dramatic reduction of the local electronic charge on adsorbed carbon is found to occur upon the reconstruction that decreases the electron-electron repulsion on C site. This effect together with the formation of covalent bonds between C and the second layer Ni atoms, leads to reconstruction of Ni(001).

11 pages, 7 fugures

References in corpus (2)

• The reconstruction of Ni and Rh (001) surfaces upon Carbon, Nitrogen, or Oxygen adsorption
• Ab initio calculations of adsorbate-induced stress on Ni(100)

Cited by in corpus (3)

• A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system
• Interaction of carbon clusters with Ni(100) : Application to the nucleation of carbon nanotubes
• Strain release at the graphene-Ni(100) interface investigated by in-situ and operando scanning tunnelling microscopy