Energetics of fullerene isomer transformation

Bernd R. Eggen; Christopher D. Latham; Malcolm I. Heggie; Bob Jones; Patrick R. Briddon

doi:10.1016/0379-6779(96)80080-4

Energetics of fullerene isomer transformation

Bernd R. Eggen^*, Christopher D. Latham, Malcolm I. Heggie, Bob Jones, Patrick R. Briddon

^*Corresponding author for this work

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

8 Citations (Scopus)

Abstract

Stone-Wales transformations are thought to be the most likely route for fullerene isomer interconversion. Several prototype reactions are investigated using local density functional theory on C₆₀H_m (m = 0, 1, 2) and C₆₁ clusters. Transition state energies and geometries are calculated. Adding hydrogen or carbon atoms to C₆₀ is found to catalyse the transformations.

Original language	English
Pages (from-to)	165-168
Number of pages	4
Journal	Synthetic Metals
Volume	77
Issue number	1-3
DOIs	https://doi.org/10.1016/0379-6779(96)80080-4
Publication status	Published - Feb 1996
Externally published	Yes

Bibliographical note

Funding Information:
The authors would like to acknowledge support from EPSRC (UK Engineering and Physical Sciences Research Council) Grants H62893, AF/1221, H95556, K28350, and the High Performance Computing Initiative (Consortium e6). B.R.E. also wishes to acknowledge equipment support from the Royal Society of Great Britain (Grant 574005.G501).

Keywords

Fullerene
Isomer transformations

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10.1016/0379-6779(96)80080-4

Cite this

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title = "Energetics of fullerene isomer transformation",

abstract = "Stone-Wales transformations are thought to be the most likely route for fullerene isomer interconversion. Several prototype reactions are investigated using local density functional theory on C60Hm (m = 0, 1, 2) and C61 clusters. Transition state energies and geometries are calculated. Adding hydrogen or carbon atoms to C60 is found to catalyse the transformations.",

keywords = "Fullerene, Isomer transformations",

author = "Eggen, {Bernd R.} and Latham, {Christopher D.} and Heggie, {Malcolm I.} and Bob Jones and Briddon, {Patrick R.}",

note = "Funding Information: The authors would like to acknowledge support from EPSRC (UK Engineering and Physical Sciences Research Council) Grants H62893, AF/1221, H95556, K28350, and the High Performance Computing Initiative (Consortium e6). B.R.E. also wishes to acknowledge equipment support from the Royal Society of Great Britain (Grant 574005.G501).",

year = "1996",

month = feb,

doi = "10.1016/0379-6779(96)80080-4",

language = "English",

volume = "77",

pages = "165--168",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Energetics of fullerene isomer transformation

AU - Eggen, Bernd R.

AU - Latham, Christopher D.

AU - Heggie, Malcolm I.

AU - Jones, Bob

AU - Briddon, Patrick R.

N1 - Funding Information: The authors would like to acknowledge support from EPSRC (UK Engineering and Physical Sciences Research Council) Grants H62893, AF/1221, H95556, K28350, and the High Performance Computing Initiative (Consortium e6). B.R.E. also wishes to acknowledge equipment support from the Royal Society of Great Britain (Grant 574005.G501).

PY - 1996/2

Y1 - 1996/2

N2 - Stone-Wales transformations are thought to be the most likely route for fullerene isomer interconversion. Several prototype reactions are investigated using local density functional theory on C60Hm (m = 0, 1, 2) and C61 clusters. Transition state energies and geometries are calculated. Adding hydrogen or carbon atoms to C60 is found to catalyse the transformations.

AB - Stone-Wales transformations are thought to be the most likely route for fullerene isomer interconversion. Several prototype reactions are investigated using local density functional theory on C60Hm (m = 0, 1, 2) and C61 clusters. Transition state energies and geometries are calculated. Adding hydrogen or carbon atoms to C60 is found to catalyse the transformations.

KW - Fullerene

KW - Isomer transformations

UR - http://www.scopus.com/inward/record.url?scp=0030087376&partnerID=8YFLogxK

U2 - 10.1016/0379-6779(96)80080-4

DO - 10.1016/0379-6779(96)80080-4

M3 - Article

AN - SCOPUS:0030087376

SN - 0379-6779

VL - 77

SP - 165

EP - 168

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

Energetics of fullerene isomer transformation

Abstract

Bibliographical note

Keywords

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