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.
|Publication status||Published - 2014|
|Event||Gordon Research Conference on Computational Chemistry - West Dover|
Duration: 20 Jul 2014 → 25 Jul 2014
|Conference||Gordon Research Conference on Computational Chemistry|
|Period||20/07/14 → 25/07/14|