| Literature DB >> 21456657 |
Sandip De1, S Alireza Ghasemi, Alexander Willand, Luigi Genovese, Dilip Kanhere, Stefan Goedecker.
Abstract
We re-examine the question of whether the geometrical ground state of neutral and ionized clusters are identical. Using a well defined criterion for being "identical" together, the extensive sampling methods on a potential energy surface calculated by density functional theory, we show that the ground states are in general different. This behavior is to be expected whenever there are metastable configurations which are close in energy to the ground state, but it disagrees with previous studies.Entities:
Year: 2011 PMID: 21456657 DOI: 10.1063/1.3569564
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488