New concepts of metallic bonding based on valence-bond ideas
Mark H. McAdon, William A. Goddard III
1985Phys. Rev. Lett., 55(23), 2563-2566115cited
Abstract
From generalized-valence-bond calculations on numerous Li-atom clusters (Li_n and Li_n^+, n <- 13), we conclude that the optimum bonding involves singly occupied orbitals localized interstitially (in tetrahedra). Rules based on the calculations are used to predict low-energy isomers (leading for Li^+_(13) to low-symmetry structures that are significantly more stable than the icosahedron but retain local fivefold-symmetry axes) and are applied to infinite metallic systems.
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Cite this publication
McAdon, M. H. & III, W. A. G. (1985). New concepts of metallic bonding based on valence-bond ideas. *Phys. Rev. Lett.*, *55*(23), 2563-2566. https://doi.org/10.1103/PhysRevLett.55.2563