The molecular and electronic structure of Li5B4

摘要: Abstract Based on a molecular structure characterized earlier, orbital calculation was made Li5B4. The electronic of Li5B4 thus calculated shows (1) partial electron charge transfer about 0.35 eu from five-lithium-atom cluster (at an energy level E′) to four-boronatom (also at is necessary stabilize the and (2) stabilization based electrostatic interaction using multipole expansion amounts 2 eV per fourboron-atom unit or equivalent 1.06 kcal (gm B)−1. From experimental fact that compound alloy metallic conductor, remaining 0.65 charges in E′ are assumed delocalize become “free” electrons. This delocalization yields additional 1.70 total therefore 2.76 B)−1 compared with value 2.2 ± 0.2