Next Article in Journal
Effect of Surfactants and Manufacturing Methods on the Electrical and Thermal Conductivity of Carbon Nanotube/Silicone Composites
Previous Article in Journal
Ipomea hederacea Jacq.: A Medicinal Herb with Promising Health Benefits
Previous Article in Special Issue
Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches
Article Menu

Article Versions

Export Article

Open AccessArticle
Molecules 2012, 17(11), 13146-13156; doi:10.3390/molecules171113146

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

1
Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
2
Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Albertov 6, 128 43 Praha 2, Czech Republic
3
Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan
4
Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA
5
Fukui Institute for Fundamental Chemistry, Kyoto University, Nishihiraki-cho 34-4, Kyoto 606-8103, Japan
*
Author to whom correspondence should be addressed.
Received: 8 October 2012 / Revised: 26 October 2012 / Accepted: 30 October 2012 / Published: 5 November 2012
(This article belongs to the Special Issue Fullerene Chemistry)
Download PDF [1428 KB, uploaded 18 June 2014]

Abstract

Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.
Keywords: metallofullerenes; DFT computations; isomeric stabilities; Gibbs-energy evaluations; IPR and non-IPR fullerene cages metallofullerenes; DFT computations; isomeric stabilities; Gibbs-energy evaluations; IPR and non-IPR fullerene cages
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Slanina, Z.; Uhlík, F.; Lee, S.-L.; Adamowicz, L.; Akasaka, T.; Nagase, S. Stability Computations for Isomers of La@Cn (n = 72, 74, 76). Molecules 2012, 17, 13146-13156.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top