New Concepts of Metallic Bonding Based on Valence-Bond Ideas

作者：Mark H. McAdon, William A. Goddard · 发表于：Physical Review Letters · 年份：1985 · DOI：10.1103/physrevlett.55.2563 · 被引用次数：116 · 研究领域：History and advancements in chemistry、Inorganic Chemistry and Materials、Machine Learning in Materials Science

From generalized-valence-bond calculations on numerous Li-atom clusters (${\mathrm{Li}}_{n}$ and ${{\mathrm{Li}}_{n}}^{+}$, $n<~13$), 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 ${\mathrm{Li}}_{13}^{+}$ 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.