Accession Number:
ADA113561
Title:
Theoretical Models for the Electronic Structure of Hydrogenated Amorphous Silicon II: Three-Center Bonds.
Descriptive Note:
Interim rept.,
Corporate Author:
MASSACHUSETTS INST OF TECH CAMBRIDGE CENTER FOR MATERIALS SCIENCE AND ENGINEERING
Personal Author(s):
Report Date:
1982-03-31
Pagination or Media Count:
25.0
Abstract:
SCF-X alpha-SW molecular-orbital calculations have been carried out for several configurations of hydrogenated silicon clusters in order to determine the contribution of three-center bonding to the electronic structure of hydrogenated amorphous silicon. Three-center bonding of the dissociated molecular hydrogen is shown to stabilize Si-Si bonds over a wide range of Si-Si distances. It can be concluded that hydrogenation can, in principle, saturate all strained as well as dangling bonds in a-Si. The results further indicate that a single hydrogen three-center bond is unlikely in a-SiH alloys.
Descriptors:
Subject Categories:
- Atomic and Molecular Physics and Spectroscopy