Numerical Modelling of Adsorption of Metallic Particles on Graphite Substrate Via Molecular Dynamics Simulation

Rafii-Tabar, Hashem

doi:10.12693/aphyspola.93.343

Cited by 1 publication

(1 citation statement)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In some studies pair potentials have been used in order to link established semiconductor and EAM potentials. [8][9][10][11][12] The applicability of these approaches, however, is rather limited, since bonds between chemically unsaturated carbon and metal atoms cannot be described.…”

Section: Introductionmentioning

confidence: 99%

Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon

2002

View full text Add to dashboard Cite

We propose an analytical interatomic potential for modeling platinum, carbon, and the platinum-carbon interaction using a single functional form. The ansatz chosen for this potential makes use of the fact that chemical bonding in both covalent systems and d-transition metals can be described in terms of the Pauling bond order. By adopting Brenner's original bond-order potential for carbon ͓Phys. Rev. B 42, 9458 ͑1990͔͒ we devise an analytical expression that has an equivalent form for describing the C-C/Pt-Pt/Pt-C interactions. It resembles, in the case of the pure metal interaction, an embedded-atom scheme, but includes angularity. The potential consequently provides an excellent description of the properties of Pt including the elastic anisotropy ratio. The parameters for both the Pt-Pt interaction and the Pt-C interaction are systematically adjusted using a combination of experimental and theoretical data, the latter being generated by total-energy calculations based on density-functional theory. This approach offers good chemical accuracy in describing all types of interactions, and has a wide applicability for modeling metal-semiconductor systems.

show abstract