Tubular structure in α-rhombohedral quasicrystals: Ab initio study of two fused boron icosahedra
Bergische Universität, Gesamthochschule Wuppertal, FB 9
- Theoretische Chemie, Gaußstraße 20, D-42097 Wuppertal,
2 Universität Tübingen, Institut für Theoretische Physik, Auf der Morgenstelle 14, D-72076 Tübingen, Germany
Accepted: 31 October 1996
An oblate rhombohedral unit cell of α-boron crystal was constructed and the transition of two icosahedra lying at the ends of its short body diagonal was simulated. By applying ab initio Hartree-Fock self-consistent field methods different configurations of two icosahedra were investigated. The obtained structure exhibits a closed tubular form of two coalesced interpenetrating icosahedra. A model based on a cluster, composed of two icosahedra with mutual three interfacing atoms suggested in a previous study, was also investigated.
PACS: 36.40.Qv – Stability and fragmentation of clusters / 61.44.Br – Quasicrystals / 71.10.-w – Theories and models of many electron systems
© EDP Sciences, 1996