Accession Number : ADA309149

Title :   Density-Functional Study of the Geometries, Stabilities, and Bond Energies of III-V (13-15) Four-Membered Ring Compounds.

Descriptive Note : Technical rept.,

Corporate Author : DUKE UNIV DURHAM NC DEPT OF CHEMISTRY

Personal Author(s) : Ni, Haihong ; York, Darrin M. ; Bartolotti, Lee ; Wells, Richard L. ; Yang, Weitao

PDF Url : ADA309149

Report Date : 21 MAY 1996

Pagination or Media Count : 25

Abstract : A theoretical investigation has been carried out on several group III-V (13-15) four-membered ring compounds which, if experimentally attainable, are potentially useful as precursors to nanocrystalline electronic and semiconductor materials. Four-membered ring compounds considered in this study have core structures of the form: MEM'E'(top bracket) and MEMX(top bracket) (M, M' = In, Ga, Al; E, E' = P, As; X = Cl, Br). Equilibrium geometries, binding energies, and bond energies were determined based on local density approximation (LDA) and gradient-corrected density-functional methods. Optimized ring geometries obtained with LDA agree closely with single crystal X-ray crystallographic structures of known compounds with the same four-membered ring cores. The following trends in bond energies are observed: M-Cl >> M-P > M-As >> M-Br (M = In, Ga, Al), and Al-Y > Ga-Y > In-Y (Y = P, As, Cl, Br). Although only one M-Br-containing mixed-bridge four-membered ring compound has been reported and no such Al-Cl-containing mixed-bridge species have yet been synthesized, our calculations suggest that compounds containing these two ring systems are stable.

Descriptors :   *STABILITY, *ENERGY, *CHEMICAL BONDS, *GEOMETRY, *GROUP III COMPOUNDS, *GROUP IV COMPOUNDS, *GROUP V COMPOUNDS, DENSITY, OPTIMIZATION, CORES, QUANTUM CHEMISTRY, MATERIALS, QUANTUM THEORY, STRUCTURES, ELECTRONIC EQUIPMENT, EQUILIBRIUM(GENERAL), SEMICONDUCTORS, NUCLEAR BINDING ENERGY, ALUMINUM, GALLIUM, RINGS, PHOSPHORUS, INDIUM, ARSENIC, CHLORINE, BROMINE.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE