Literature DB >> 21456657

The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters.

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


  2 in total

1.  Mapping and classifying molecules from a high-throughput structural database.

Authors:  Sandip De; Felix Musil; Teresa Ingram; Carsten Baldauf; Michele Ceriotti
Journal:  J Cheminform       Date:  2017-02-02       Impact factor: 5.514

2.  A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer.

Authors:  Tsz Wai Ko; Jonas A Finkler; Stefan Goedecker; Jörg Behler
Journal:  Nat Commun       Date:  2021-01-15       Impact factor: 14.919

  2 in total

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