Cluster structures influenced by interaction with a surface

Physical Chemistry Chemical Physics : PCCP
Christopher WittBernd Hartke

Abstract

Clusters on surfaces are vitally important for nanotechnological applications. Clearly, cluster-surface interactions heavily influence the preferred cluster structures, compared to clusters in vacuum. Nevertheless, systematic explorations and an in-depth understanding of these interactions and how they determine the cluster structures are still lacking. Here we present an extension of our well-established non-deterministic global optimization package OGOLEM from isolated clusters to clusters on surfaces. Applying this approach to intentionally simple Lennard-Jones test systems, we produce a first systematic exploration that relates changes in cluster-surface interactions to resulting changes in adsorbed cluster structures.

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Citations

May 10, 2019·Journal of Computational Chemistry·Antonia FreibertBernd Hartke
Sep 17, 2021·The Journal of Physical Chemistry. a·Benjamin T BallGeorge C Shields

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Methods Mentioned

BETA
protein folding

Software Mentioned

vinland
OGOLEM
LAMMPS
Avogadro

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