Stability and transformation of 20-atom carbon clusters

Yi Jae-Yel Yi; Sook Ha Jeong Sook Ha; Park Seong-Ju Park; Lee El-Hang Lee

doi:10.1016/0022-3697(94)90219-4

Stability and transformation of 20-atom carbon clusters

Yi Jae-Yel Yi, Sook Ha Jeong Sook Ha, Park Seong-Ju Park, Lee El-Hang Lee

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

3 Citations (Scopus)

Abstract

We report results of ab initio calculations on structural properties of 20-atom carbon clusters including the ring, the corrannulene and the dodecahedron. The corrannulene and the ring are energetically less stable than the dodecahedron for both the neutral and the singly-charged states. The clusters have well-defined ionization potentials and electron affinities. The structural transformation of these clusters can occur through a series of "concerted exchange" and bondbreaking (or bond formation). The barrier heights for the transformation and the structures at the saddle points are investigated at the initial stage of transformation from the corrannulene to the other isomers. The barrier heights even at the initial stage are found to be substantial. The results explain the abundance of the ring structure in experiments.

Original language	English
Pages (from-to)	1347-1352
Number of pages	6
Journal	Journal of Physics and Chemistry of Solids
Volume	55
Issue number	11
DOIs	https://doi.org/10.1016/0022-3697(94)90219-4
Publication status	Published - 1994 Nov
Externally published	Yes

Bibliographical note

Funding Information:
Acknowledgemenrs-Thiws ork has beens upportedin part by the Ministry of Communicationo f Korea and in part by Korea Telecom,

Keywords

A. fullerenes
C. ab initio calculations
D. electronic structure

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

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10.1016/0022-3697(94)90219-4

Cite this

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title = "Stability and transformation of 20-atom carbon clusters",

abstract = "We report results of ab initio calculations on structural properties of 20-atom carbon clusters including the ring, the corrannulene and the dodecahedron. The corrannulene and the ring are energetically less stable than the dodecahedron for both the neutral and the singly-charged states. The clusters have well-defined ionization potentials and electron affinities. The structural transformation of these clusters can occur through a series of {"}concerted exchange{"} and bondbreaking (or bond formation). The barrier heights for the transformation and the structures at the saddle points are investigated at the initial stage of transformation from the corrannulene to the other isomers. The barrier heights even at the initial stage are found to be substantial. The results explain the abundance of the ring structure in experiments.",

keywords = "A. fullerenes, C. ab initio calculations, D. electronic structure",

author = "{Jae-Yel Yi}, Yi and {Jeong Sook Ha}, {Sook Ha} and {Seong-Ju Park}, Park and {El-Hang Lee}, Lee",

note = "Funding Information: Acknowledgemenrs-Thiws ork has beens upportedin part by the Ministry of Communicationo f Korea and in part by Korea Telecom,",

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doi = "10.1016/0022-3697(94)90219-4",

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T1 - Stability and transformation of 20-atom carbon clusters

AU - Jae-Yel Yi, Yi

AU - Jeong Sook Ha, Sook Ha

AU - Seong-Ju Park, Park

AU - El-Hang Lee, Lee

N1 - Funding Information: Acknowledgemenrs-Thiws ork has beens upportedin part by the Ministry of Communicationo f Korea and in part by Korea Telecom,

PY - 1994/11

Y1 - 1994/11

N2 - We report results of ab initio calculations on structural properties of 20-atom carbon clusters including the ring, the corrannulene and the dodecahedron. The corrannulene and the ring are energetically less stable than the dodecahedron for both the neutral and the singly-charged states. The clusters have well-defined ionization potentials and electron affinities. The structural transformation of these clusters can occur through a series of "concerted exchange" and bondbreaking (or bond formation). The barrier heights for the transformation and the structures at the saddle points are investigated at the initial stage of transformation from the corrannulene to the other isomers. The barrier heights even at the initial stage are found to be substantial. The results explain the abundance of the ring structure in experiments.

AB - We report results of ab initio calculations on structural properties of 20-atom carbon clusters including the ring, the corrannulene and the dodecahedron. The corrannulene and the ring are energetically less stable than the dodecahedron for both the neutral and the singly-charged states. The clusters have well-defined ionization potentials and electron affinities. The structural transformation of these clusters can occur through a series of "concerted exchange" and bondbreaking (or bond formation). The barrier heights for the transformation and the structures at the saddle points are investigated at the initial stage of transformation from the corrannulene to the other isomers. The barrier heights even at the initial stage are found to be substantial. The results explain the abundance of the ring structure in experiments.

KW - A. fullerenes

KW - C. ab initio calculations

KW - D. electronic structure

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VL - 55

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JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

IS - 11

ER -

Stability and transformation of 20-atom carbon clusters

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

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