Accession Number:

ADA235671

Title:

Investigation of the Si(111)-(/3x/3)R30 deg -Boron Surface Reconstruction By Simulated Annealing.

Descriptive Note:

Technical rept.,

Corporate Author:

CORNELL UNIV ITHACA NY DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1991-04-25

Pagination or Media Count:

26.0

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 Si111 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.

Subject Categories:

  • Inorganic Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE