A full-potential linear-muffin-tin-orbital molecular-dynamics study of B7, B10 and B13 clusters

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'.