What is it about?
The most stable structure of calcium clusters with 14 to 32 atoms is optimized by the Adaptive Tempering Monte Carlo method. The binding energy of the clusters is obtained within the tight-binding approach parameterized in a previous work. The optimization process is started at about 800 K and the tempering brings the structure to the global minimum ending the process at 1 K. It is found that six cluster sizes, 15, 16, 18, 21, 23 and 25 have a global minimum structure not reported in the literature. In this size range, Ca15, Ca21 and Ca23 are the preferred geometries that can be identified as magic numbers. The tight-binding one-electron levels in the valence band display a large energy gap of 0.5 eV between the last occupied and first unoccupied levels for the magic number clusters. This band gap is 5 to 10 times smaller for other cluster sizes.
Featured Image
Why is it important?
Small atomic clusters entered in multiple nanoscience systems
Perspectives
In order to understand systems at a large scale, the knowledge of the interactions between atoms is fundamental and give the bases for the design of new materials.
Professor Estela Blaisten-Barojas
George Mason University
Read the Original
This page is a summary of: Tight-binding Calcium Clusters from Adaptive Tempering Monte Carlo Simulation, Computing Letters, March 2005, Brill,
DOI: 10.1163/157404005776611529.
You can read the full text:
Contributors
The following have contributed to this page
