Результаты исследований: Материалы конференций › тезисы
Electronic Properties of [RMNH]n (R=H,CH3, M=Al,Ga,In) Oligomers. / Pomogaeva, A. V.; Pomogaev, dr. V. A.; Timoshkin, A Y.
2014. Реферат от Gordon Research Conference on Computational Chemistry, West Dover, Соединенные Штаты Америки.Результаты исследований: Материалы конференций › тезисы
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TY - CONF
T1 - Electronic Properties of [RMNH]n (R=H,CH3, M=Al,Ga,In) Oligomers
AU - Pomogaeva, A. V.
AU - Pomogaev, dr. V. A.
AU - Timoshkin, A Y
PY - 2014
Y1 - 2014
N2 - 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.
AB - 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.
M3 - тезисы
Y2 - 20 July 2014 through 25 July 2014
ER -
ID: 6829494