Dedicated to Thomas Frauenheim on the occasion of his 60th birthday
Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v–C82 and Sc2@C3v–C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures†
Article first published online: 19 JAN 2012
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
physica status solidi (b)
Volume 249, Issue 2, pages 324–334, February 2012
How to Cite
Nishimoto, Y., Wang, Z., Morokuma, K. and Irle, S. (2012), Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v–C82 and Sc2@C3v–C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures. Phys. Status Solidi B, 249: 324–334. doi: 10.1002/pssb.201100767
- Issue published online: 19 JAN 2012
- Article first published online: 19 JAN 2012
- Manuscript Accepted: 5 NOV 2011
- Manuscript Revised: 4 NOV 2011
- Manuscript Received: 25 OCT 2011
- CREST (Core Research for Evolutional Science and Technology)
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