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We have developed an algorithm to automatically build the global minimum and other low-energy minima of nanoclusters. This method is implemented in PyAR (https://github.com/anooplab/pyar) program. The global optimization in PyAR involves two parts, generation of several trial geometries and gradient-based local optimization of the trial geometries. While generating the trial geometries, a Tabu list is used for storing the information of the already used trial geometries to avoid using the similar trial geometries. In this recursive algorithm, an n-sized cluster is built from the geometries of n-1 clusters. The overall procedure automatically generates many unique minimum energy geometries of clusters with size from 2 up to n using this evolutionary growth strategy. We have used our strategy on some of the well-studied clusters such as Pd, Pt, Au, and Al homometallic clusters, Ru-Pt and Au-Pt binary clusters, and Ag-Au-Pt ternary cluster. We have analyzed some of the popular parameters to characterize the clusters, such as relative energy, singlet-triplet energy difference, binding energy, second-order energy difference, and mixing energy, and compared with the reported properties.
Chemistry, nanoalloys, global optimization, binary cluster, nanocluster, PyAR, ternary cluster, QD1-999
Chemistry, nanoalloys, global optimization, binary cluster, nanocluster, PyAR, ternary cluster, QD1-999
citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 40 | |
popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 10% | |
impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |