Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms

Research output: Contribution to journalJournal articleResearchpeer-review

Standard

Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms. / Wirz, Lukas; Tonner, Ralf; Avery, James Emil; Schwerdtfeger, Peter.

In: Journal of Chemical Information and Modeling, Vol. 54, No. 1, 06.12.2013, p. 121-130.

Research output: Contribution to journalJournal articleResearchpeer-review

Harvard

Wirz, L, Tonner, R, Avery, JE & Schwerdtfeger, P 2013, 'Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms', Journal of Chemical Information and Modeling, vol. 54, no. 1, pp. 121-130.

APA

Wirz, L., Tonner, R., Avery, J. E., & Schwerdtfeger, P. (2013). Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms. Journal of Chemical Information and Modeling, 54(1), 121-130.

Vancouver

Wirz L, Tonner R, Avery JE, Schwerdtfeger P. Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms. Journal of Chemical Information and Modeling. 2013 Dec 6;54(1):121-130.

Author

Wirz, Lukas ; Tonner, Ralf ; Avery, James Emil ; Schwerdtfeger, Peter. / Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms. In: Journal of Chemical Information and Modeling. 2013 ; Vol. 54, No. 1. pp. 121-130.

Bibtex

@article{41d666b6e1f3493faa255b9af006294f,
title = "Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms",
abstract = "The structure and properties of the three smallest nonface-spiral (NS) fullerenes NS-T-C380, NS-D3-C384, NS-D3-C440, and the first isolated pentagon NS-fullerene, NS-D3-C672, are investigated in detail. They are constructed by either a generalized face-spiral algorithm or by vertex insertions followed by a force-field optimization using the recently introduced program Fullerene. The obtained structures were then further optimized at the density functional level of theory and their stability analyzed with reference to Ih-C60. The large number of hexagons results in a higher stability of the NS-fullerenes compared to C60, but, as expected, in a lower stability than most stable isomers. None of the many investigated halma transforms on nonspiral fullerenes, NS-T-C380, NS-D3-C384, NS-D3-C440, and NS-D3-C672, admit any spirals, and we conjecture that all halma transforms of NS-fullerenes belong to the class of NS-fullerenes. A similar result was found to not hold for the related leapfrog transformation. We also show that the first known NS-fullerene with isolated pentagons, NS-D3-C672, is a halma transform of D3-C168.",
author = "Lukas Wirz and Ralf Tonner and Avery, {James Emil} and Peter Schwerdtfeger",
year = "2013",
month = "12",
day = "6",
language = "English",
volume = "54",
pages = "121--130",
journal = "Journal of Chemical Information and Modeling",
issn = "1549-9596",
publisher = "American Chemical Society",
number = "1",

}

RIS

TY - JOUR

T1 - Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms

AU - Wirz, Lukas

AU - Tonner, Ralf

AU - Avery, James Emil

AU - Schwerdtfeger, Peter

PY - 2013/12/6

Y1 - 2013/12/6

N2 - The structure and properties of the three smallest nonface-spiral (NS) fullerenes NS-T-C380, NS-D3-C384, NS-D3-C440, and the first isolated pentagon NS-fullerene, NS-D3-C672, are investigated in detail. They are constructed by either a generalized face-spiral algorithm or by vertex insertions followed by a force-field optimization using the recently introduced program Fullerene. The obtained structures were then further optimized at the density functional level of theory and their stability analyzed with reference to Ih-C60. The large number of hexagons results in a higher stability of the NS-fullerenes compared to C60, but, as expected, in a lower stability than most stable isomers. None of the many investigated halma transforms on nonspiral fullerenes, NS-T-C380, NS-D3-C384, NS-D3-C440, and NS-D3-C672, admit any spirals, and we conjecture that all halma transforms of NS-fullerenes belong to the class of NS-fullerenes. A similar result was found to not hold for the related leapfrog transformation. We also show that the first known NS-fullerene with isolated pentagons, NS-D3-C672, is a halma transform of D3-C168.

AB - The structure and properties of the three smallest nonface-spiral (NS) fullerenes NS-T-C380, NS-D3-C384, NS-D3-C440, and the first isolated pentagon NS-fullerene, NS-D3-C672, are investigated in detail. They are constructed by either a generalized face-spiral algorithm or by vertex insertions followed by a force-field optimization using the recently introduced program Fullerene. The obtained structures were then further optimized at the density functional level of theory and their stability analyzed with reference to Ih-C60. The large number of hexagons results in a higher stability of the NS-fullerenes compared to C60, but, as expected, in a lower stability than most stable isomers. None of the many investigated halma transforms on nonspiral fullerenes, NS-T-C380, NS-D3-C384, NS-D3-C440, and NS-D3-C672, admit any spirals, and we conjecture that all halma transforms of NS-fullerenes belong to the class of NS-fullerenes. A similar result was found to not hold for the related leapfrog transformation. We also show that the first known NS-fullerene with isolated pentagons, NS-D3-C672, is a halma transform of D3-C168.

M3 - Journal article

VL - 54

SP - 121

EP - 130

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 1

ER -

ID: 97423690