Investigation of the Si(111)-(/3x/3)R30 deg -Boron Surface Reconstruction By Simulated Annealing.
Abstract
In Monte Carlo and molecular dynamics simulations, millions of geometrical configurations are explored. A quick calculation of the energy of a many-body system is crucial. Of all the computational techniques in quantum chemistry, the extended Huckel method is one of the most economic. Although simplistic, it often gives valuable qualitative results in appropriately selected applications. It can be modified to give reasonable geometries of molecules. A combination of molecular dynamics and Monte Carlo simulations with the extended Huckel method should be useful in studying dynamic phenomena near surfaces and in solid state. We have taken the first step by studying the reconstruction of the Si(111) Boron surface structure using a modified extended Huckel method and Monte Carlo simulation. Our simulated annealing suggests that the reconstruction involves a three-atom rotation inside a silicon matrix instead of a direct exchange of the boron atom and the silicon atom under it.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 25, 1991
- Accession Number
- ADA235671
Entities
People
- B. Schubert
- Robert R. Hoffman
- Y-t. Wong
Organizations
- Cornell University Department of Chemistry and Chemical Biology