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Journal of Atomic, Molecular, and Optical Physics
Volume 2012 (2012), Article ID 648386, 8 pages
A First-Principles-Based Potential for the Description of Alkaline Earth Metals
Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, 37077 Göttingen, Germany
Received 14 October 2011; Accepted 5 December 2011
Academic Editor: David Wales
Copyright © 2012 Johannes M. Dieterich et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
- R. Ferrando, J. Jellinek, and R. L. Johnston, “Nanoalloys: from theory to applications of alloy clusters and nanoparticles,” Chemical Reviews, vol. 108, no. 3, pp. 845–910, 2008.
- B. F. G. Johnson, “From clusters to nanoparticles and catalysis,” Coordination Chemistry Reviews, vol. 190–192, pp. 1269–1285, 1999.
- C. L. Bracey, P. R. Ellis, and G. J. Hutchings, “Application of copper-gold alloys in catalysis: current status and future perspectives,” Chemical Society Reviews, vol. 38, no. 8, pp. 2231–2243, 2009.
- L. T. Wille and J. Vennik, “Computational complexity of the ground-state determination of atomic clusters,” Journal of Physics A, vol. 18, no. 8, pp. L419–L422, 1985.
- B. Hartke, “Global optimization,” WIREs Computational Molecular Science, vol. 1, no. 6, pp. 879–887, 2011.
- R. L. Johnston, “Evolving better nanoparticles: genetic algorithms for optimising cluster geometries,” Dalton Transactions, no. 22, pp. 4193–4207, 2003.
- L. O. Paz-Borbón, T. V. Mortimer-Jones, R. L. Johnston, A. Posada-Amarillas, G. Barcaro, and A. Fortunelli, “Structures and energetics of 98 atom Pd-Pt nanoalloys: potential stability of the Leary tetrahedron for bimetallic nanoparticles,” Physical Chemistry Chemical Physics, vol. 9, no. 38, pp. 5202–5208, 2007.
- L. O. Paz-Borbón, R. L. Johnston, G. Barcaro, and A. Fortunelli, “Structural motifs, mixing, and segregation effects in 38-atom binary clusters,” Journal of Chemical Physics, vol. 128, no. 13, Article ID 134517, 2008.
- R. P. Gupta, “Lattice relaxation at a metal surface,” Physical Review B, vol. 23, no. 12, pp. 6265–6270, 1981.
- J. M. Dieterich and B. Hartke, “OGOLEM: global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach,” Molecular Physics, vol. 108, no. 3-4, pp. 279–291, 2010.
- J. M. Dieterich and B. Hartke, “Composition-induced structural transitions in mixed Lennard-Jones clusters: global reparametrization and optimization,” Journal of Computational Chemistry, vol. 32, no. 7, pp. 1377–1385, 2011.
- N. Carstensen, J. M. Dieterich, and B. Hartke, “Design of optimally switchable molecules by genetic algorithms,” Physical Chemistry Chemical Physics, vol. 13, no. 7, pp. 2903–2910, 2011.
- D. E. Goldberg, Genetic Algorithms in Search, Optimization and Machine Learning, Kluwer Academic Publishers, 1989.
- D. E. Woon and T. H. Dunning, “Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon,” Journal of Chemical Physics, vol. 103, no. 11, pp. 4572–4585, 1995.
- B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, and A. K. Wilson, “Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg,” Theoretical Chemistry Accounts, vol. 128, no. 1, pp. 69–82, 2011.
- J. Koput and K. A. Peterson, “Ab initio potential energy surface and vibrational-rotational energy levels of X,” Journal of Physical Chemistry A, vol. 106, no. 41, pp. 9595–9599, 2002.
- D. Feller, “Application of systematic sequences of wave functions to the water dimer,” Journal of Chemical Physics, vol. 96, no. 8, pp. 6104–6114, 1992.
- H.-J. Werner, P. J. Knowles, R. Lindh, et al., Molpro, version 2010.1, a package of ab initio programs, 2010, http://www.molpro.net.
- Mrcc, a string-based quantum chemical program suite written by M. Kállay, see also M. Kállay, P. R. Surján, Journal of Chemical Physics , vol.115, pp. 2945, 2001, http://www.mrcc.hu.
- M. Kállay and J. Gauss, “Approximate treatment of higher excitations in coupled-cluster theory,” Journal of Chemical Physics, vol. 123, no. 21, Article ID 214105, 2005.
- J. M. Merritt, V. E. Bondybey, and M. C. Heaven, “Beryllium dimer-caught in the act of bonding,” Science, vol. 324, no. 5934, pp. 1548–1551, 2009.
- P. Li, J. Ren, N. Niu, and K. T. Tang, “Corresponding states principle for the alkaline earth dimers and the van der waals potential of Ba2,” Journal of Physical Chemistry A, vol. 115, no. 25, pp. 6927–6935, 2011.
- Jmol: an open-source java viewer for chemical structures in 3d, http://www.jmol.org/.
- Pov-ray—the persistence of vision raytracer, http://www.povray.org.
- E. Blaisten-Barojas and S. N. Khanna, “Development of a first-principles many-body potential for beryllium,” Physical Review Letters, vol. 61, no. 13, pp. 1477–1480, 1988.
- The cambridge cluster database, http://www-wales.ch.cam.ac.uk/CCD.html.
- J. M. Dieterich, S. Fischmann, and R. A. Mata, In preparation.