The geometric structure and optical response of gaseous endohedral magnesium-fullerenes

Authors: Aichinger, M.¹; Chin, S. A.²; Krotscheck, E.¹; Schuessler, H. A.²

Source: Journal of Modern Optics, Volume 50, Numbers 15-17, October, 2003 , pp. 2691-2704(14)

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Abstract:

Using density functional theory, a jellium model for the C₆₀ molecule and a pseudopotential for the magnesium ion, we determined the energetics of the magnesium endohedral complex as a function of the magnesium ion's displacement from the fullerene's centre. The resulting Kohn-Sham equation is solved in cylindrical coordinates. Our calculation shows that the magnesium ion will reside in a very shallow energy minimium about ≈1 Å off centre. By computing the photoabsorption cross-section, or the imaginary part of the dynamic polarizability, we can correlate the displacement of the magnesium ion with a peak shift in the photoabsorption cross-section. This suggests that the location of the magnesium ion inside C₆₀ can be determined experimentally by observing the optical response of the endohedral complex.

Document Type: Research article

DOI: http://dx.doi.org/10.1080/0950034032000120731

Affiliations: 1: Institut für Theoretische Physik Johannes Kepler Universität A 4040 Linz Austria 2: Department of Physics Texas A&M University College Station TX 77843 USA

Publication date: 2003-10-01

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