A full-potential linear-muffin-tin-orbital molecular-dynamics study of B₇, B₁₀and B₁₃clusters

The structures of B 7 , B 10 and B 13 boron clusters are studied using the full-potential linear-muffin-tin-orbital molecular-dynamics method. Seven stable structures for B 7 and fifteen for B 10 have been obtained. C 2h -B 10 is the most stable among the 15 structures, but C 2v -B 10 is not stable. For B 13 , three degenerate ground-state structures have been found. The potential surface near C 2v -B 7 (ground state) and D 6h -B 7 is very flat. As a fundamental unit in constructing bigger clusters, C 2v -B 7 will change its form easily. The most stable structures for B 7 , B 10 and B 13 clusters are two-dimensional (quasi-) planar clusters, rather than the three-dimensional ones. General speaking, these clusters obey the `Aufbau principle'.