Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6

Thomas Heine; Patrick W. Fowler; Kevin M. Rogers; Gotthard Seifert

doi:10.1039/a900471h

Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C₃₆X₆

Thomas Heine, Patrick W. Fowler, Kevin M. Rogers, Gotthard Seifert

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

An exhaustive search of C₃₆H₆ and symmetrical C₃₆F₆ isomers based on the cylindrical C₃₆ fullerene predicts the same D_3h structure to have the lowest energy in each series. Some competitive structures of C₃₆H₆ have only trivial symmetry but share the feature of 1,4 pairing of addends with the best isomer. Isostructural C₃₆X₆ (X = H, F) molecules are predicted to have constant energy difference. All 84 000 geometry optimisations reported here used the DFTB model, with checking of the new parameters for C/F and F/F interactions against LDA and GGA full density-functional methods.

Original language	English
Pages (from-to)	707-711
Number of pages	5
Journal	Journal of the Chemical Society. Perkin Transactions 2
Issue number	4
DOIs	https://doi.org/10.1039/a900471h
Publication status	Published - 1999 Apr

All Science Journal Classification (ASJC) codes

Chemistry(all)

Access to Document

10.1039/a900471h

Cite this

@article{a5758797ab08416f9833d56b8363c7ce,

title = "Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6",

abstract = "An exhaustive search of C36H6 and symmetrical C36F6 isomers based on the cylindrical C36 fullerene predicts the same D3h structure to have the lowest energy in each series. Some competitive structures of C36H6 have only trivial symmetry but share the feature of 1,4 pairing of addends with the best isomer. Isostructural C36X6 (X = H, F) molecules are predicted to have constant energy difference. All 84 000 geometry optimisations reported here used the DFTB model, with checking of the new parameters for C/F and F/F interactions against LDA and GGA full density-functional methods.",

author = "Thomas Heine and Fowler, {Patrick W.} and Rogers, {Kevin M.} and Gotthard Seifert",

year = "1999",

month = apr,

doi = "10.1039/a900471h",

language = "English",

pages = "707--711",

journal = "Journal of the Chemical Society, Perkin Transactions 2",

issn = "1470-1820",

publisher = "Chemical Society",

number = "4",

}

TY - JOUR

T1 - Structural and energetic parallels between hydrogenated and fluorinated fullerenes

T2 - C36X6

AU - Heine, Thomas

AU - Fowler, Patrick W.

AU - Rogers, Kevin M.

AU - Seifert, Gotthard

PY - 1999/4

Y1 - 1999/4

N2 - An exhaustive search of C36H6 and symmetrical C36F6 isomers based on the cylindrical C36 fullerene predicts the same D3h structure to have the lowest energy in each series. Some competitive structures of C36H6 have only trivial symmetry but share the feature of 1,4 pairing of addends with the best isomer. Isostructural C36X6 (X = H, F) molecules are predicted to have constant energy difference. All 84 000 geometry optimisations reported here used the DFTB model, with checking of the new parameters for C/F and F/F interactions against LDA and GGA full density-functional methods.

AB - An exhaustive search of C36H6 and symmetrical C36F6 isomers based on the cylindrical C36 fullerene predicts the same D3h structure to have the lowest energy in each series. Some competitive structures of C36H6 have only trivial symmetry but share the feature of 1,4 pairing of addends with the best isomer. Isostructural C36X6 (X = H, F) molecules are predicted to have constant energy difference. All 84 000 geometry optimisations reported here used the DFTB model, with checking of the new parameters for C/F and F/F interactions against LDA and GGA full density-functional methods.

UR - http://www.scopus.com/inward/record.url?scp=0000055915&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000055915&partnerID=8YFLogxK

U2 - 10.1039/a900471h

DO - 10.1039/a900471h

M3 - Article

AN - SCOPUS:0000055915

SN - 1470-1820

SP - 707

EP - 711

JO - Journal of the Chemical Society, Perkin Transactions 2

JF - Journal of the Chemical Society, Perkin Transactions 2

IS - 4

ER -

Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C₃₆X₆

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this