Stability and transformation of 20-atom carbon clusters

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

Research output: Contribution to journalArticle

2 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 languageEnglish
Pages (from-to)1347-1352
Number of pages6
JournalJournal of Physics and Chemistry of Solids
Volume55
Issue number11
DOIs
Publication statusPublished - 1994 Nov 1
Externally publishedYes

Fingerprint

Carbon clusters
Electron affinity
Ionization potential
Isomers
Structural properties
Atoms
carbon
atoms
Experiments
rings
ring structures
saddle points
electron affinity
ionization potentials
affinity
isomers

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Stability and transformation of 20-atom carbon clusters. / Yi, Jae Yel; Ha, Jeong Sook; Park, Seong Ju; Lee, El Hang.

In: Journal of Physics and Chemistry of Solids, Vol. 55, No. 11, 01.11.1994, p. 1347-1352.

Research output: Contribution to journalArticle

Yi, Jae Yel ; Ha, Jeong Sook ; Park, Seong Ju ; Lee, El Hang. / Stability and transformation of 20-atom carbon clusters. In: Journal of Physics and Chemistry of Solids. 1994 ; Vol. 55, No. 11. pp. 1347-1352.
@article{29b77ecdf5bc49caa2e91b93d4d843dc,
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.",
author = "Yi, {Jae Yel} and Ha, {Jeong Sook} and Park, {Seong Ju} and Lee, {El Hang}",
year = "1994",
month = "11",
day = "1",
doi = "10.1016/0022-3697(94)90219-4",
language = "English",
volume = "55",
pages = "1347--1352",
journal = "Journal of Physics and Chemistry of Solids",
issn = "0022-3697",
publisher = "Elsevier Limited",
number = "11",

}

TY - JOUR

T1 - Stability and transformation of 20-atom carbon clusters

AU - Yi, Jae Yel

AU - Ha, Jeong Sook

AU - Park, Seong Ju

AU - Lee, El Hang

PY - 1994/11/1

Y1 - 1994/11/1

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.

UR - http://www.scopus.com/inward/record.url?scp=0028549906&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0028549906&partnerID=8YFLogxK

U2 - 10.1016/0022-3697(94)90219-4

DO - 10.1016/0022-3697(94)90219-4

M3 - Article

AN - SCOPUS:0028549906

VL - 55

SP - 1347

EP - 1352

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

SN - 0022-3697

IS - 11

ER -