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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year

IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

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Volume 230, Issue 5-7 (May 2016)


Detecting and Quantifying Geometric Features in Large Series of Cluster Structures

Jan-Ole Joswig / Tommy Lorenz
Published Online: 2016-03-14 | DOI: https://doi.org/10.1515/zpch-2015-0743


Detecting and quantifying geometric features in large series of cluster structures is in the focus of the present paper. Three so-called similarity functions that have been presented earlier are compared and their ability to point to highly symmetric clusters is shown. These functions quantify the similarity between different cluster structures or between a cluster and bulk structures. As an example, we have chosen a continuous series of Lennard–Jones cluster structures with 350 to 1000 atoms. The similarity functions of these systems are compared to other descriptions of relative stability, cluster shape and shell building and are found to be very useful and reliable.

Keywords: Similarity Functions

About the article

Accepted: 2016-02-03

Received: 2015-12-04

Published Online: 2016-03-14

Published in Print: 2016-05-28

Citation Information: Zeitschrift für Physikalische Chemie, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2015-0743.

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©2016 Walter de Gruyter Berlin/Boston. Copyright Clearance Center

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