Abstract
From generalized-valence-bond calculations on numerous Li-atom clusters (Lin and Lin+, 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 Li13+ 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.
| Original language | English |
|---|---|
| Pages (from-to) | 2563-2566 |
| Number of pages | 4 |
| Journal | Physical Review Letters |
| Volume | 55 |
| Issue number | 23 |
| DOIs | |
| Publication status | Published - 1 Jan 1985 |
| Externally published | Yes |
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