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Energy Landscape Exploration of Sub-Nanometre Copper-Silver Clusters

Christopher Heard (Institutionen för teknisk fysik, Kemisk fysik) ; R. L. Johnston ; J. C. Schon
Chemphyschem (1439-4235). Vol. 16 (2015), 7, p. 1461-1469.
[Artikel, refereegranskad vetenskaplig]

The energy landscapes of sub-nanometre bimetallic coinage metal clusters are explored with the Threshold Algorithm coupled with the Birmingham Cluster Genetic Algorithm. Global and energetically low-lying minima along with their permutational isomers are located for the Cu4Ag4 cluster with the Gupta potential and density functional theory (DFT). Statistical tools are employed to map the connectivity of the energy landscape and the growth of structural basins, while the thermodynamics of interconversion are probed, based on probability flows between minima. Asymmetric statistical weights are found for pathways across dividing states between stable geometries, while basin volumes are observed to grow independently of the depth of the minimum. The DFT landscape is found to exhibit significantly more frustration than that of the Gupta potential, including several open, pseudo-planar geometries which are energetically competitive with the global minimum. The differences in local minima and their transition barriers between the two levels of theory indicate the importance of explicit electronic structure for even simple, closed shell clusters.

Nyckelord: bimetallics, coinage metals, DFT, energy landscapes, subnanometre clusters

Denna post skapades 2015-06-18.
CPL Pubid: 218532


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Institutionen för teknisk fysik, Kemisk fysik (1900-2015)


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