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

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...

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Bibliographische Detailangaben
Hauptverfasser:	Ni, Haihong, York, Darrin M, Bartolotti, Lee, Wells, Richard L, Yang, Weitao
Format:	Report
Sprache:	eng
Schlagworte:	ALUMINUM ARSENIC Atomic and Molecular Physics and Spectroscopy BROMINE CHEMICAL BONDS CHLORINE CORES DENSITY DENSITY FUNCTIONAL THEORY ELECTRONIC EQUIPMENT ENERGY EQUILIBRIUM(GENERAL) FOUR MEMBERED RING COMPOUNDS GALLIUM GEOMETRY GROUP III COMPOUNDS GROUP IV COMPOUNDS GROUP V COMPOUNDS INDIUM Inorganic Chemistry LDA(OCAL DENSITY APPROXIMATION) LOCAL DENSITY APPROXIMATION MATERIALS MIXED BRIDGE NUCLEAR BINDING ENERGY OPTIMIZATION PHOSPHORUS Physical Chemistry QUANTUM CHEMISTRY QUANTUM THEORY Quantum Theory and Relativity RINGS SEMICONDUCTORS STABILITY STRUCTURES
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Zusammenfassung:	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.