Search for Lowest-Energy Nonclassical Fullerenes III

C22

Chad Killblane, Yi Gao, Nan Shao, Xiao C Zeng

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Density functional and second-order Møller-Plesset perturbation (MP2) methods were employed in the investigation of low-lying C22 isomers. All cage structures with four- , five-, six-, and seven-membered rings were examined with the monocyclic ring, bowl, and other noncage structures. Cage isomers were first identified via graph theoretical methods, and noncages were identified by basin-hopping methods. Initial isomer screenings were carried out at the PBE/DND level of theory. Low-lying isomers, within 0.6 eV of the predicted lowestenergy isomer, were further evaluated at the PBElPBE/cc-pVTZ and MP2/cc-pVTZ levels. Our results confirm that the cage structures are more stable than the ring structure and the bowl structure. The lowest-energy structure for C22 is predicted to be the C22-I cage containing one four-membered ring. Anion photoelectron and optical spectra of the six lowest-lying isomers are also computed.

Original languageEnglish (US)
Pages (from-to)8839-8844
Number of pages6
JournalJournal of Physical Chemistry A
Volume113
Issue number31
DOIs
StatePublished - Aug 6 2009

Fingerprint

Fullerenes
Isomers
fullerenes
isomers
energy
rings
ring structures
Photoelectrons
Anions
optical spectrum
Screening
photoelectrons
screening
anions
perturbation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Search for Lowest-Energy Nonclassical Fullerenes III : C22. / Killblane, Chad; Gao, Yi; Shao, Nan; Zeng, Xiao C.

In: Journal of Physical Chemistry A, Vol. 113, No. 31, 06.08.2009, p. 8839-8844.

Research output: Contribution to journalArticle

Killblane, Chad ; Gao, Yi ; Shao, Nan ; Zeng, Xiao C. / Search for Lowest-Energy Nonclassical Fullerenes III : C22. In: Journal of Physical Chemistry A. 2009 ; Vol. 113, No. 31. pp. 8839-8844.
@article{362328eec86d479d8e9c48816f6a9621,
title = "Search for Lowest-Energy Nonclassical Fullerenes III: C22",
abstract = "Density functional and second-order M{\o}ller-Plesset perturbation (MP2) methods were employed in the investigation of low-lying C22 isomers. All cage structures with four- , five-, six-, and seven-membered rings were examined with the monocyclic ring, bowl, and other noncage structures. Cage isomers were first identified via graph theoretical methods, and noncages were identified by basin-hopping methods. Initial isomer screenings were carried out at the PBE/DND level of theory. Low-lying isomers, within 0.6 eV of the predicted lowestenergy isomer, were further evaluated at the PBElPBE/cc-pVTZ and MP2/cc-pVTZ levels. Our results confirm that the cage structures are more stable than the ring structure and the bowl structure. The lowest-energy structure for C22 is predicted to be the C22-I cage containing one four-membered ring. Anion photoelectron and optical spectra of the six lowest-lying isomers are also computed.",
author = "Chad Killblane and Yi Gao and Nan Shao and Zeng, {Xiao C}",
year = "2009",
month = "8",
day = "6",
doi = "10.1021/jp9016745",
language = "English (US)",
volume = "113",
pages = "8839--8844",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "31",

}

TY - JOUR

T1 - Search for Lowest-Energy Nonclassical Fullerenes III

T2 - C22

AU - Killblane, Chad

AU - Gao, Yi

AU - Shao, Nan

AU - Zeng, Xiao C

PY - 2009/8/6

Y1 - 2009/8/6

N2 - Density functional and second-order Møller-Plesset perturbation (MP2) methods were employed in the investigation of low-lying C22 isomers. All cage structures with four- , five-, six-, and seven-membered rings were examined with the monocyclic ring, bowl, and other noncage structures. Cage isomers were first identified via graph theoretical methods, and noncages were identified by basin-hopping methods. Initial isomer screenings were carried out at the PBE/DND level of theory. Low-lying isomers, within 0.6 eV of the predicted lowestenergy isomer, were further evaluated at the PBElPBE/cc-pVTZ and MP2/cc-pVTZ levels. Our results confirm that the cage structures are more stable than the ring structure and the bowl structure. The lowest-energy structure for C22 is predicted to be the C22-I cage containing one four-membered ring. Anion photoelectron and optical spectra of the six lowest-lying isomers are also computed.

AB - Density functional and second-order Møller-Plesset perturbation (MP2) methods were employed in the investigation of low-lying C22 isomers. All cage structures with four- , five-, six-, and seven-membered rings were examined with the monocyclic ring, bowl, and other noncage structures. Cage isomers were first identified via graph theoretical methods, and noncages were identified by basin-hopping methods. Initial isomer screenings were carried out at the PBE/DND level of theory. Low-lying isomers, within 0.6 eV of the predicted lowestenergy isomer, were further evaluated at the PBElPBE/cc-pVTZ and MP2/cc-pVTZ levels. Our results confirm that the cage structures are more stable than the ring structure and the bowl structure. The lowest-energy structure for C22 is predicted to be the C22-I cage containing one four-membered ring. Anion photoelectron and optical spectra of the six lowest-lying isomers are also computed.

UR - http://www.scopus.com/inward/record.url?scp=68149083180&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=68149083180&partnerID=8YFLogxK

U2 - 10.1021/jp9016745

DO - 10.1021/jp9016745

M3 - Article

VL - 113

SP - 8839

EP - 8844

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 31

ER -