| Issue |
Europhys. Lett.
Volume 36, Number 8, December II 1996
|
|
|---|---|---|
| Page(s) | 583 - 588 | |
| Section | Atomic, molecular and optical physics | |
| DOI | https://doi.org/10.1209/epl/i1996-00272-8 | |
| Published online | 01 September 2002 | |
Tubular structure in α-rhombohedral quasicrystals: Ab initio study of two fused boron icosahedra
1
Bergische Universität, Gesamthochschule Wuppertal, FB 9
- Theoretische Chemie, Gaußstraße 20, D-42097 Wuppertal,
Germany
2
Universität Tübingen, Institut für Theoretische Physik, Auf der
Morgenstelle 14, D-72076 Tübingen, Germany
Received:
19
June
1996
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
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