The geometric structure and optical response of gaseous endohedral magnesium-fullerenes
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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 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.
author list (cited authors)
Aichinger, M., Chin, S. A., Krotscheck, E., & Schuessler, H. A.
complete list of authors
Aichinger, M||Chin, SA||Krotscheck, E||Schuessler, HA