Next Article in Journal
Special Issue Dedicated to Professor Marvin Charton – Correlation Analyst Par Excellence
Previous Article in Journal
Vertical Ionization Energies of α-L-Amino Acids as a Function of Their Conformation: an Ab Initio Study
Int. J. Mol. Sci. 2004, 5(11), 333-346; doi:10.3390/i5110333

Calculated Electronic Behavior and Spectrum of Mg+@C60 Using a Simple Jellium-shell Model

1, 2, 3,*  and 4
1 Present address: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803-4001, USA 2 Present address: Department of Aeronautics and Astronautics Engineering, Purdue University, West Lafayette, IN 47907, USA 3 Department of Physics, University of Northern Iowa, Cedar Falls, IA 50614, USA 4 Department of Physics, Texas A&M University, College Station, TX 77843-4242, USA
* Author to whom correspondence should be addressed.
Received: 13 July 2004 / Accepted: 15 November 2004 / Published: 30 November 2004
View Full-Text   |   Download PDF [267 KB, uploaded 19 June 2014]   |  


We present a method for calculating the energy levels and wave functions of any atom or ion with a single valence electron encapsulated in a Fullerene cage using a jelluim-shell model. The valence electron-core interaction is represented by a one-body pseudo-potential obtained through density functional theory with strikingly accurate parameters for Mg+ and which reduces to a purely Coulombic interaction in the case of H. We find that most energy states are affected little by encapsulation. However, when either the electron in the non-encapsulated species has a high probability of being near the jellium cage, or when the cage induces a maximum electron probability density within it, the energy levels shift considerably. Mg+ shows behavior similar to that of H, but since its wave functions are broader, the changes in its energy levels from encapsulation are slightly more pronounced. Agreement with other computational work as well as experiment is excellent and the method presented here is generalizable to any encapsulated species where a one-body electronic pseudo-potential for the free atom (or ion) is available. Results are also presented for off-center hydrogen, where a ground state energy minimum of -14.01 eV is found at a nuclear displacement of around 0.1 Å.
Keywords: Encapsulation; confined atoms; magnesium; Fullerenes; spectral shift Encapsulation; confined atoms; magnesium; Fullerenes; spectral shift
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote |
MDPI and ACS Style

Even, W.; Smith, J.; Roth, M.W.; Schuessler, H.A. Calculated Electronic Behavior and Spectrum of Mg+@C60 Using a Simple Jellium-shell Model. Int. J. Mol. Sci. 2004, 5, 333-346.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here


[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert