Molecular Polarizability of Sc and C (Fullerene and Graphite) Clusters
Abstract
:Introduction
Electrostatic properties
Interacting induced dipoles polarization model for molecular polarizabilities
- A damping function has been used in the calculation of the symmetrical field gradient tensor in order to prevent the polarizability from going to infinity [47].
- The interaction between bonded atoms and atoms with a distance lying in an interval defined by [rinf, rsup] has been neglected. The starting values for this interval are [0,1030] and rinf is incremented if resonance conditions are detected.
- To build up the many-body polarizability matrix the atomic polarizability tensors given by have been used instead of the scalar polarizability .
Calculation results and discussion
Scn | <α> (Å3)a | <α> ref.b |
---|---|---|
Sc | 5.631 | 16.893 |
Sc2 | 1.418 | 13.744 |
Sc3 | 2.103 | 11.557 |
Sc4 D4h | 2.111 | 12.873 |
Sc4 D2h | 2.461 | 11.163 |
Sc4 Td | 2.657 | 10.041 |
Sc5 | 3.116 | 9.690 |
Sc6 Oh | 3.367 | 10.330 |
Sc6 D3d | 3.904 | 10.330 |
Sc7 | 3.429 | 9.321 |
Sc12 | 3.891 | 8.724 |
Sc17 h.c.p. | 3.590 | 25.278 |
Sc74 h.c.p. | 3.630 | 23.471 |
Cn fullerene | <α> (Å3)a | <α> ref.b |
---|---|---|
C | 0.588 | 1.322 |
C12 | 0.978 | 0.722 |
C60 | 0.782 | 0.904 |
C70 | 0.781 | 0.920 |
C82 | 0.763 | 0.911 |
Cn graphite | <α> (Å3)a | <α> ref.b |
---|---|---|
C | 0.588 | 1.322 |
C6 | 0.746 | 1.024 |
C10 | 0.775 | 1.067 |
C13 | 0.789 | 1.074 |
C16 | 0.795 | 1.091 |
C19 | 0.805 | 1.109 |
C22 | 0.798 | 1.116 |
C24 | 0.796 | 1.117 |
C42 | 0.813 | 1.185 |
C54 | 0.839 | 1.212 |
C84 | 0.851 | 1.273 |
C96 | 0.875 | 1.293 |
Conclusions
Acknowledgements
References
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Torrens, F. Molecular Polarizability of Sc and C (Fullerene and Graphite) Clusters. Molecules 2001, 6, 496-509. https://doi.org/10.3390/60600496
Torrens F. Molecular Polarizability of Sc and C (Fullerene and Graphite) Clusters. Molecules. 2001; 6(6):496-509. https://doi.org/10.3390/60600496
Chicago/Turabian StyleTorrens, Francisco. 2001. "Molecular Polarizability of Sc and C (Fullerene and Graphite) Clusters" Molecules 6, no. 6: 496-509. https://doi.org/10.3390/60600496