Electronic Properties of [RMNH]n (R=H,CH3, M=Al,Ga,In) Oligomers

A. V. Pomogaeva, dr. V. A. Pomogaev, A Y Timoshkin

Research output

Abstract

Structural and electronic properties of the rod-like oligomers R3-[RMNH]3n-H3 and [RMNH]3n+1 (M=Ga,Al,In R=H,CH3 n=3-40) of different lengths have been explored using quantum chemical methods at DFT/TDDFT level of theory. Clusters up to 8 nm of length were considered. Influence of partial substitution of Ga atoms with Al or In on the electronic structure of the oligomers has been studied. It is found that end effects (a type of terminal groups of the oligomers) play a dominant role and determine their electronic properties.
Original languageUndefined
Publication statusPublished - 2014
EventGordon Research Conference on Computational Chemistry - West Dover
Duration: 20 Jul 201425 Jul 2014
http://www.grc.org/programs.aspx?id=11140

Conference

ConferenceGordon Research Conference on Computational Chemistry
CountryUnited States
CityWest Dover
Period20/07/1425/07/14
Internet address

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