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Original Research ARTICLE Provisionally accepted The full-text will be published soon. Notify me

Front. Chem. | doi: 10.3389/fchem.2019.00644

A Global Optimizer for Nanoclusters

  • 1Department of Chemistry, Indian Institute of Technology Kharagpur, India

We have developed a method to automatically build the global minimum and
other low-energy minima of nanoclusters. This method is implemented in PyAR
(https://github.com/anooplab/pyar/tree/development). The global optimization in PyAR involves
two parts, generation of several trial geometries and gradient-based local optimization of the trial
geometries. The generation of trial geometries uses the Tabu list to store the information of the
already used trial geometries and avoids using the similar geometries. In this recursive algorithm,
n-sized cluster is built from the geometries of n − 1 clusters. The overall procedure automatically
generates the several unique minimum energy geometries of clusters with size 2 upto n using this
evolutionary growth strategy. We have used the above mentioned strategy on some well studied
clusters such as Pd, Pt, Au, Al, binary clusters Ru-Pt and Au-Pt, and ternary clustery Ag-Au-Pt.
We have analyzed some of the popular parameters used to characterise the clusters, relative
energy, singlet-triplet energy difference, binding energy, second order energy difference, and
mixing energy and compared with the reported properties.

Keywords: Global Otimization, PyAR, Nanocluster, Binary nanoalloys, Ternary nanoalloys, Nanoalloys, cluster builder

Received: 31 May 2019; Accepted: 09 Sep 2019.

Copyright: © 2019 Khatun, Majumdar and Anoop. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

* Correspondence: Dr. Anakuthil Anoop, Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, 721302, West Bengal, India, anoop@chem.iitkgp.ac.in