Simulation of silicon clusters and surfaces via tight-binding molecular dynamics

Journal Article · Wed Feb 15 04:00:00 EST 1989 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.39.3688· OSTI ID:6592444

Khan, F S; Broughton, J Q

A prescription is developed which incorporates the tight-binding total energy for silicon into the molecular-dynamics scheme of dynamical simulated annealing first proposed by Car and Parrinello (Phys. Rev. Lett. 55, 2471 (1985)). The total-energy expression of Tomanek and Schlueter (Phys. Rev. Lett. 56, 1055 (1986); Phys. Rev. B 36, 1208 (1987)) with appropriate cutoff functions to permit molecular-dynamics simulations is used to calculate the forces on the ions and the electronic degrees of freedom. A self-contained description of the total-energy expression and the simulation method is presented. The scheme permits efficient quenching to zero-temperature and finite-temperature simulations of silicon clusters and surfaces. This method can perform realistic simulations on large systems of the order of hundreds of atoms with time requirements of the order of tens of Cray XMP/24 central-processing-unit hours. The prescription is tested and benchmarked on ground-state geometries of the Si/sub 3/ cluster and the reconstruction of the Si(100) surface.

• Research Organization: Department of Electrical Engineering, The Ohio State University, Columbus, Ohio 43210
• OSTI ID: 6592444
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 39:6; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
COMPUTERIZED SIMULATION
ELECTRONIC STRUCTURE
ELEMENTS
INTERATOMIC FORCES
POTENTIALS
SEMIMETALS
SILICON
SIMULATION
SURFACES