Glass-like energy and property landscape of Pt nanoclusters

Chen, Zhanghui; Li, Jingbo; Li, Shushen; Wang, Lin-Wang

doi:10.1007/s12274-017-1475-9

Glass-like energy and property landscape of Pt nanoclusters

Journal Article · Wed May 17 00:00:00 EDT 2017 · Nano Research

DOI:https://doi.org/10.1007/s12274-017-1475-9· OSTI ID:1461964

Chen, Zhanghui ^[1]; Li, Jingbo ^[2]; Li, Shushen ^[2]; Wang, Lin-Wang ^[3]

Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Materials Sciences Division; Chinese Academy of Sciences, Beijing (China). State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors
Chinese Academy of Sciences, Beijing (China). State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors
Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Materials Sciences Division

Pt nanoclusters play an important role in catalysis-related applications. Essential to their activities are their geometries and energy landscapes. In this work, we studied the energy landscapes of Pt clusters using a parallel differential evolution optimization algorithm and an accelerated ab initio atomic relaxation method, which allowed us to explore unprecedentedly large numbers of geometry local minima at ab initio level. We found many lower-energy isomers with low symmetry in their geometry. The energy landscapes were demonstrated to be glass-like with a large number of local minimum structures close to the global minimum. The electronic and magnetic properties of most glass-like local minima were dramatically different from the global minimum, and they should be observed in the experimental measurements. The connections between these local minima were further analyzed using data mining techniques.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC).

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1461964

Journal Information:: Nano Research, Journal Name: Nano Research Journal Issue: 8 Vol. 10; ISSN 1998-0124

Publisher:: Springer

Country of Publication:: United States

Language:: English

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