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Title: Electronic properties of binary and mixed [RMNH]{sub n} (R=H,CH{sub 3}, M=Al,Ga,In) oligomers

Theoretical investigation of structural and electronic properties is presented for the rod-like oligomers R{sub 3}-[MRNH]{sub 3n}-H{sub 3} and [RMNH]{sub n+1} (M=Ga,Al,In R=H,CH{sub 3}) of different lengths. Electronic structures of the oligomers with and without substitutions of Ga atoms with Al or In were studied at DFT level of theory. Clusters up to 8 nm of length were considered. A type of terminal groups of the oligomers is found to have a dominant influence on their electronic properties.
Authors:
; ;  [1]
  1. Inorganic Chemistry Group, Institute of Chemistry, St. Petersburg State University, University Pr. 26, Old Peterhof, 198504 (Russian Federation)
Publication Date:
OSTI Identifier:
22391329
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1653; Journal Issue: 1; Conference: APMAS 2014: 4. International Congress in Advances in Applied Physics and Materials Science, Fethiye (Turkey), 24-27 Apr 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALUMINIUM COMPOUNDS; AMMONIUM COMPLEXES; AMMONIUM COMPOUNDS; ATOMS; ELECTRONIC STRUCTURE; GALLIUM COMPOUNDS; INDIUM COMPOUNDS; LENGTH; MONOMERS; ORGANIC COMPOUNDS