Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1564237 | Computational Materials Science | 2006 | 5 Pages |
Abstract
The electronic structure and melting transition of cationic sodium clusters with 59 and 93 atoms (58 and 92 electrons) have been studied using an ab initio molecular dynamics method. Na59+ and Na93+ are found to undergo a phase transition which can be identified as melting by traditional indicators. Melting transition was observed to start at 175Â K and at 160Â K in the case of Na59+ and Na93+, respectively. The simulated melting temperature of Na93+ is consistent with experiments. Both Na59+ and Na93+ stay electronically magic through the melting transition. The agreement of the electron density of states of liquid Na59+ and Na93+ with the experimental photoelectron spectra is excellent.
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Authors
Kirsi Manninen, Hannu Häkkinen, Matti Manninen,