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

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 language	Undefined
Publication status	Published - 2014
Event	Gordon Research Conference on Computational Chemistry - West Dover Duration: 20 Jul 2014 → 25 Jul 2014 http://www.grc.org/programs.aspx?id=11140

Conference

Conference	Gordon Research Conference on Computational Chemistry
Country	United States
City	West Dover
Period	20/07/14 → 25/07/14
Internet address	http://www.grc.org/programs.aspx?id=11140

Access to Document

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

Cite this

@conference{0fa7f2ba16e7492db3eadc9eb71b4b5a,

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",

}

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 -