Classical-trajectory calculations on Ar+ sputtering of a Si(001) surface using an ab initio potential.

Journal article

We describe classical-trajectory calculations of sputtering yields for Ar+-ion collisions with a Si(001) surface. The Ar+-Si and short-ranged Si-Si interaction potentials were calculated using the ab initio Hartree-Fock and configuration-interaction methods. The low-energy potential describing the silicon solid is the two- and three-body form due to Stillinger and Weber. We compare the calculated sputtering yields with experiment. The potential-energy surface strongly influences the calculated sputtering yields, and it is found that the most reasonable agreement is obtained from our potentials using the (2×1) Si(001) reconstructed surface rather than the bulk-terminated surface. Analysis of the kinetic energy and angular distributions of the sputtered silicon atoms and of cluster yields has provided a mechanism of ejection. © 1989 The American Physical Society.

Authors: Stansfield, R; Broomfield, K; Clary, D

• Publication status: Published
• Journal: Physical review. B, Condensed matter
• Volume: 39
• Issue: 11
• Pages: 7680-7696
• Publication date: 1989-04-01
• DOI: 10.1103/physrevb.39.7680
• ISSN: 0163-1829
• Language: English