Study of the Si fullerene cage isomers

Z.G. Fthenakis; R.W.A. Havenith; M. Menon; P.W. Fowler

Study of the Si fullerene cage isomers

Z.G. Fthenakis, R.W.A. Havenith, M. Menon, P.W. Fowler

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Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

Abstract

We present the results of a study on the structural and electronic properties of the Si38 fullerene isomers, which are constructed by making all possible permutations among their pentagons and hexagons. These structures were firstly fully optimized with a tight binding molecular dynamics method and the resulting structures were further optimized with two more accurate, but more time consuming, methods, namely the generalized tight binding molecular dynamics and a DFT calculation at the B3LYP level. For comparison, the optimum structure of the Si20 fullerene cage is also presented, optimized with the same methods.

Original language	Undefined/Unknown
Title of host publication	Journal of Physics: Conference Series
Publisher	Institute of Physics Publishing
Pages	117-120
Number of pages	4
Publication status	Published - 2005

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title = "Study of the Si fullerene cage isomers",

abstract = "We present the results of a study on the structural and electronic properties of the Si38 fullerene isomers, which are constructed by making all possible permutations among their pentagons and hexagons. These structures were firstly fully optimized with a tight binding molecular dynamics method and the resulting structures were further optimized with two more accurate, but more time consuming, methods, namely the generalized tight binding molecular dynamics and a DFT calculation at the B3LYP level. For comparison, the optimum structure of the Si20 fullerene cage is also presented, optimized with the same methods.",

author = "Z.G. Fthenakis and R.W.A. Havenith and M. Menon and P.W. Fowler",

note = "2nd Conference on Microelectronics, Microsystems and Nanotechnology",

year = "2005",

language = "Undefined/Unknown",

pages = "117--120",

booktitle = "Journal of Physics: Conference Series",

publisher = "Institute of Physics Publishing",

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T1 - Study of the Si fullerene cage isomers

AU - Fthenakis, Z.G.

AU - Havenith, R.W.A.

AU - Menon, M.

AU - Fowler, P.W.

N1 - 2nd Conference on Microelectronics, Microsystems and Nanotechnology

PY - 2005

Y1 - 2005

N2 - We present the results of a study on the structural and electronic properties of the Si38 fullerene isomers, which are constructed by making all possible permutations among their pentagons and hexagons. These structures were firstly fully optimized with a tight binding molecular dynamics method and the resulting structures were further optimized with two more accurate, but more time consuming, methods, namely the generalized tight binding molecular dynamics and a DFT calculation at the B3LYP level. For comparison, the optimum structure of the Si20 fullerene cage is also presented, optimized with the same methods.

AB - We present the results of a study on the structural and electronic properties of the Si38 fullerene isomers, which are constructed by making all possible permutations among their pentagons and hexagons. These structures were firstly fully optimized with a tight binding molecular dynamics method and the resulting structures were further optimized with two more accurate, but more time consuming, methods, namely the generalized tight binding molecular dynamics and a DFT calculation at the B3LYP level. For comparison, the optimum structure of the Si20 fullerene cage is also presented, optimized with the same methods.

M3 - Conference contribution

SP - 117

EP - 120

BT - Journal of Physics: Conference Series

PB - Institute of Physics Publishing

ER -