JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 130 / Issue 12 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 130, 124705 (2009); http://dx.doi.org/10.1063/1.3100080 (8 pages)

Search for the most stable Ca@C44 isomer: Structural stability and electronic property investigations

Shu-Wei Tang1, Li-Li Sun1, Hao Sun1, Jing-Dong Feng1, Rong-Shun Wang1, Ying-Fei Chang1, and Li-Zhu Hao2

1Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, People’s Republic of China
2Key Laboratory for Applied Statistics of MOE (KLAS), School of Mathematics and Statistics, Northeast Normal University, Changchun, Jilin 130024, People’s Republic of China

View MapView Map

(Received 7 October 2008; accepted 24 February 2009; published online 25 March 2009)

Stimulated by the mass spectroscopic observation of the metallofullerene Ca@C44, we have performed a systematic investigation to search for the most stable isomer using HF/3-21G ∼ LanL2DZ, HF/6-31+G(d), B3LYP/6-31+G(d), and MP2/6-31+G(d)//B3LYP/6-31+G(d) methods. The Ca@C44 (D2:53) isomer with eight adjacent pentagons in the fullerene framework is predicted to possess the lowest energy. The thermodynamics stability explorations of Ca@C44 isomers at different temperatures show that Ca@C44 (D2:53) is the most thermodynamically stable in the temperature range of absolute zero to 4000 K. The encapsulation of Ca atom in C44 fullerene is exothermic, and the electronic structure of Ca@C44 (D2:53) can be described formally as Ca2+@C442−. Further analysis on the frontier molecular orbitals and density of states of Ca@C44 (D2:53) suggests that both highest occupied molecular orbital and lowest unoccupied molecular orbital are carbonlike with low Ca character, and the carbon cage possesses high chemical activity. In addition, the vibrational spectrum of Ca@C44 (D2:53) has been simulated and analyzed to gain an insight into the metal-cage vibrations.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL METHODOLOGY
  3. RESULTS AND DISCUSSIONS
    1. Relative energies and structures of Ca@C44 isomers
    2. Relative concentrations of Ca@C44 isomers
    3. Geometric structure and natural charge densities of Ca@C44 (D2:53)
    4. Electronic properties of Ca@C44 (D2:53)
    5. Simulated IR spectrum of Ca@C44 (D2:53)
  4. CONCLUSIONS

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

calcium compounds, density functional theory, electronic density of states, electronic structure, fullerene compounds, HF calculations, infrared spectra, mass spectra, orbital calculations, perturbation theory, thermodynamics, vibrational modes

PACS

  • 61.48.-c

    Structure of fullerenes and related hollow and planar molecular structures

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 78.30.Na

    Fullerenes and related materials

  • 63.22.-m

    Phonons or vibrational states in low-dimensional structures and nanoscale materials

  • 71.15.Ap

    Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

  • 71.20.Tx

    Fullerenes and related materials; intercalation compounds

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3100080

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    T. Guo, R. E. Smalley, and G. E. Scuseria, J. Chem. Phys. 99, 352 (1993)JCPSA6000099000001000352000001.

    H. Kietzmann, R. Rochow, G. Ganteför, W. Eberhardt, K. Vietze, G. Seifert, and P. W. Fowler, Phys. Rev. Lett. 81, 5378 (1998).

    C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).

    P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985)JCPSA6000082000001000270000001.

    A. D. Becke, J. Chem. Phys. 98, 5648 (1993)JCPSA6000098000007005648000001.

    D. L. Chen, W. Q. Tian, J. K. Feng, and C. C. Sun, J. Chem. Phys. 128, 044318 (2008)JCPSA6000128000004044318000001.

    Y. F. Chang, J. P. Zhang, B. Hong, H. Sun, Z. An, and R. S. Wang, J. Chem. Phys. 123, 094305 (2005)JCPSA6000123000009094305000001.

    J. A. Zimmerman, J. R. Eyler, S. B. H. Bach, and S. W. McElvany, J. Chem. Phys. 94, 3556 (1991)JCPSA6000094000005003556000001.


For access to citing articles, you need to log in.


Figures (6) Tables (2)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Search for the most stable Ca@C44 isomer: Structural stability and electronic property investigations
  2. External noise-induced phenomena in CO oxidation on single crystal surfaces
  3. Spectral statistics of the quenched normal modes of a network-forming molecular liquid
  4. Hydrogen multicenter bonds and reversible hydrogen storage
  5. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Go to AIP Home
Copyright © American Institute of Physics
close