Abstract
It is shown that for relatively more stable metallic clusters (those with magic number of atoms) the chemical hardness (I-A) too is relatively larger. Thus the occurrence of magic numbers for metal clusters whose stability is determined by their electronic shell structure can be understood as a manifestation of the principle of maximum hardness. This may also represent a possible way of delineating clusters with stability dominated by their electronic shell structure from those for which the magic numbers occur as a result of their geometric structure.
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Selected References
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- Engel E, Perdew JP. Theory of metallic clusters: Asymptotic size dependence of electronic properties. Phys Rev B Condens Matter. 1991 Jan 15;43(2):1331–1337. doi: 10.1103/physrevb.43.1331. [DOI] [PubMed] [Google Scholar]
- Harbola MK, Sahni V., V Quantum-mechanical interpretation of the exchange-correlation potential of Kohn-Sham density-functional theory. Phys Rev Lett. 1989 Jan 30;62(5):489–492. doi: 10.1103/PhysRevLett.62.489. [DOI] [PubMed] [Google Scholar]
- Li Y, Harbola MK, Krieger JB, Sahni V., V Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory. Phys Rev A Gen Phys. 1989 Nov 15;40(10):6084–6087. doi: 10.1103/physreva.40.6084. [DOI] [PubMed] [Google Scholar]
- Perdew JP. Energetics of charged metallic particles: From atom to bulk solid. Phys Rev B Condens Matter. 1988 Apr 15;37(11):6175–6180. doi: 10.1103/physrevb.37.6175. [DOI] [PubMed] [Google Scholar]
- Sahni V, V, Levy M. Exchange and correlation energies in density-functional theory: Bounds from available data. Phys Rev B Condens Matter. 1986 Mar 15;33(6):3869–3872. doi: 10.1103/physrevb.33.3869. [DOI] [PubMed] [Google Scholar]
- Yang W., Parr R. G. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proc Natl Acad Sci U S A. 1985 Oct;82(20):6723–6726. doi: 10.1073/pnas.82.20.6723. [DOI] [PMC free article] [PubMed] [Google Scholar]
- van Staveren MP, Brom HB, de Jongh LJ, Ishii Y. Energetics of charged small metal particles. Phys Rev B Condens Matter. 1987 May 15;35(14):7749–7751. doi: 10.1103/physrevb.35.7749. [DOI] [PubMed] [Google Scholar]