These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


PUBMED FOR HANDHELDS

Search MEDLINE/PubMed


  • Title: DFT study of structural, electronic, and spectroscopic properties of D6d endohedral fullerenes: X@C24H12 (X=Li+, Na+, K+).
    Author: Peng S, Li XJ.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul; 73(1):67-71. PubMed ID: 19243989.
    Abstract:
    Based on the D6d-symmetrical C24H12, the equilibrium geometries, electronic structures, Infrared and Raman spectra, reaction energies, the energy gaps, and BSSE- and Zero-Point-corrected binding energies of endohedral fullerenes X@C24H12 (X=Li+, Na+, K+) have been calculated by first-principle density functional theory (DFT) at B3LYP/6-31G(d) level of theory. The results suggest that the average bond lengths of endohedral fullerenes are longer than those of the empty cage. And in the endohedral fullerenes, Li+@C24H12 is only favorable in energy, and can stably exist. The stable order of three endohedral fullerenes is Li+@C24H12>Na+@C24H12>K+@C24H12, this indicates that the reaction energies and binding energies are in excellent agreement with the energy gaps between the frontier orbitals in the aspect of stability. All may provide a theoretical reference for further applications in the fields of materials physics and chemistry.
    [Abstract] [Full Text] [Related] [New Search]