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) : Eberhart,M E ; Johnson,K H ; Adler,D

PDF Url : ADA113561

Report Date : 31 Mar 1982

Pagination or Media Count : 25

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-Si:H alloys.

Descriptors :   *Silicon, *Hydrogenation, *Molecular orbitals, Chemical bonds, Electronics, Structures, Computations

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE