Display options
Cite
Zhao P, Yang T, Guo YJ, et al. Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization. J Comput Chem. 2014;35(22):1657-63doi: 10.1002/jcc.23671.
Zhao, P., Yang, T., Guo, Y. J., Dang, J. S., Zhao, X., & Nagase, S. (2014). Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization. Journal of computational chemistry, 35(22), 1657-63. https://doi.org/10.1002/jcc.23671
Zhao, Pei, et al. "Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization." Journal of computational chemistry vol. 35,22 (2014): 1657-63. doi: https://doi.org/10.1002/jcc.23671
Zhao P, Yang T, Guo YJ, Dang JS, Zhao X, Nagase S. Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization. J Comput Chem. 2014 Aug 15;35(22):1657-63. doi: 10.1002/jcc.23671. Epub 2014 Jun 24. PMID: 24962983.
Copy Download .nbib Format: NLM
Share it on

J Comput Chem. 2014 Aug 15;35(22):1657-63. doi: 10.1002/jcc.23671. Epub 2014 Jun 24.

Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization.

Journal of computational chemistry

Pei Zhao, Tao Yang, Yi-Jun Guo, Jing-Shuang Dang, Xiang Zhao, Shigeru Nagase

Affiliations

  1. Institute for Chemical Physics & Department of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Xi'an Jiaotong University, Xi'an 710049, China.

PMID: 24962983 DOI: 10.1002/jcc.23671

Abstract

In terms of density functional theory combined with statistic mechanics computations, we investigated a dimetallic sulfide endohedral fullerene Sc2S@C76 which has been synthesized without any characterization in experiments. Our theoretical study reveals that Sc2S@Td(19151)-C76 which satisfies the isolated-pentagon rule (IPR) possesses the lowest energy, followed by three non-IPR structures (Sc2S@C2v(19138)-C76, Sc2S@Cs(17490)-C76, and Sc2S@C1(17459)-C76). To clarify the relative stabilities of those isomers at high temperatures, enthalpy-entropy interplay has been taken into consideration. Calculation results indicate that three species Sc2S@Td(19151)-C76, Sc2S@C2v(19138)-C76, and Sc2S@C1(17459)-C76 have noticeable molar fractions at the fullerene-formation temperature region (500-3000K), and the Sc2S@C1(17459)-C76 with one pentagon pair becomes the most predominant isomer above 1800 K, suggesting that the unexpected non-IPR structure is thermodynamically favorable at elevated temperatures. In addition, the structural characteristics, electron features, UV-vis-NIR adsorptions, and (13)C NMR spectra of those three stable structures are introduced to assist experimental identification and characterization in future.

Copyright © 2014 Wiley Periodicals, Inc.

Keywords: 13C NMR spectra; density functional theory; electron transfer; endohedral fullerenes; thermodynamic stability

Publication Types