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

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

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

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

Кафедра общей и неорганической химии

Результат исследований: Материалы конференций › тезисы

Аннотация

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.

Язык оригинала	не определен
Состояние	Опубликовано - 2014
Событие	Gordon Research Conference on Computational Chemistry - West Dover, Соединенные Штаты Америки Продолжительность: 20 июл 2014 → 25 июл 2014 http://www.grc.org/programs.aspx?id=11140

конференция

конференция	Gordon Research Conference on Computational Chemistry
Страна	Соединенные Штаты Америки
Город	West Dover
Период	20/07/14 → 25/07/14
Адрес в сети Интернет	http://www.grc.org/programs.aspx?id=11140

Доступ к документу

http://www.grc.org/programs.aspx?id=11140

Цитировать

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

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.",

author = "Pomogaeva, {A. V.} and Pomogaev, {dr. V. A.} and Timoshkin, {A Y}",

year = "2014",

language = "не определен",

note = "null ; Conference date: 20-07-2014 Through 25-07-2014",

url = "http://www.grc.org/programs.aspx?id=11140",

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Electronic Properties of [RMNH]n (R=H,CH3, M=Al,Ga,In) Oligomers. / Pomogaeva, A. V.; Pomogaev, dr. V. A.; Timoshkin, A Y.

2014. Выдержка из Gordon Research Conference on Computational Chemistry, West Dover, Соединенные Штаты Америки.

Результат исследований: Материалы конференций › тезисы

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 -