Abstract
We calculate the geometrical and electronic structure of small , , and clusters up to sites n=14 within a combined tight-binding–density-functional-theory scheme. Especially stable structures for n=6 and 10 coincide with observed abundancies in the experimental mass spectra. All equilibrium structures are found to be close packed, with a different bonding than found in the bulk fragments. A transition to bulklike open structures is estimated to occur at cluster sizes n≊–. .AE
- Received 24 November 1986
DOI:https://doi.org/10.1103/PhysRevB.36.1208
©1987 American Physical Society