FIAS Scientific Report 2011 - Frankfurt Institute for Advanced Studies ...

Structure and dynamics of clusters and fullerenes
Collaborators: A.V. Solov’yov 1 , A.V. Korol 1 , A.V. Verkhovtsev, 1 R.G. Polozkov 2 , V.K. Ivanov 2
1 Frankfurt Institute for Advanced Studies, 2 St. Petersburg State Polytechnic University, Russia
A self-consistent Hartree-Fock calculation of electronic
structure of noble gas endohedral fullerenes A@C60
was carried out for the first time [1,2]. All electrons
of the encaged atom and 240 delocalized electrons
of C60 were considered simultaneously within unified
electronic configuration. It was shown [3,4] that the
account of the non-local exchange interaction within
the Hartree-Fock approximation leads to the significant
modification of the 3p and 4d shells as opposed to the
local exchange interaction within the local density approximation.
As a result of the modification the redistribution
of the electronic density of the 3p and 4d shells
appears and causes the accumulation of the additional
positive charge in the vicinity of the encaged atom and
the additional negative charge on the fullerene core.
Related publications in 2011:
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Figure: The 3p wave function in free Ar atom (solid line),
in pristine C60 (dashed line) and in Ar@C60 calculated
within the HF approximation (line with triangles) and the
LDA (filled-circled line). Results of the LDA calculation
performed by Madjet et al. (2007) are also presented
(open-circled line).
1. A.V. Verkhovtsev, R.G. Polozkov, V.K. Ivanov, A.V. Korol, A.V. Solov’yov, Investigation of electronic
structure of noble gas endohedral fullerenes, Science and Technology Bulletin of Saint Petersburg State
Polytechnic University, issue No 1(116), 61-70 (2011) (in Russian).
2. A.V. Verkhovtsev, R.G. Polozkov, V.K. Ivanov, A.V. Korol, A.V. Solov’yov, Self-consistent Hartree-Fock
approach to electronic structure of endohedral fullerenes, International Conference ‘Advanced Carbon
Nanostructures (ACN 2011)’ Book of Abstracts, p. 311 (St. Petersburg, Russia, July 4-8, 2011).
3. A.V. Verkhovtsev, R.G. Polozkov, V.K. Ivanov, A.V. Korol, A.V. Solov’yov, Role of Exchange Interaction
in Self-Consistent Calculations of Endohedral Fullerenes, Nucl. Instrum. Meth. B, in press (2011) (see
also arXiv:1108.0918).
4. A.V. Verkhovtsev, R.G. Polozkov, V.K. Ivanov, A.V. Korol, A.V. Solov’yov, Self-consistent description of
endohedral fullerenes’ electronic structure within the Hartree-Fock and the local density approximations,
The Fifth International Symposium ‘Atomic Cluster Collisions (ISACC 2011)’ Book of Abstracts, p. 76
(Berlin, Germany, July 20-25, 2011).
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