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Title: Glass-like energy and property landscape of Pt nanoclusters

Abstract

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.

Authors:
 [1];  [2];  [2];  [3]
  1. 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
  2. Chinese Academy of Sciences, Beijing (China). State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors
  3. Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Materials Sciences Division
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC).
Sponsoring Org.:
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)
OSTI Identifier:
1461964
DOE Contract Number:  
AC02-05CH 11231
Resource Type:
Journal Article
Journal Name:
Nano Research
Additional Journal Information:
Journal Volume: 10; Journal Issue: 8; Journal ID: ISSN 1998-0124
Country of Publication:
United States
Language:
English

Citation Formats

Chen, Zhanghui, Li, Jingbo, Li, Shushen, and Wang, Lin-Wang. Glass-like energy and property landscape of Pt nanoclusters. United States: N. p., 2017. Web. doi:10.1007/s12274-017-1475-9.
Chen, Zhanghui, Li, Jingbo, Li, Shushen, & Wang, Lin-Wang. Glass-like energy and property landscape of Pt nanoclusters. United States. doi:10.1007/s12274-017-1475-9.
Chen, Zhanghui, Li, Jingbo, Li, Shushen, and Wang, Lin-Wang. Wed . "Glass-like energy and property landscape of Pt nanoclusters". United States. doi:10.1007/s12274-017-1475-9.
@article{osti_1461964,
title = {Glass-like energy and property landscape of Pt nanoclusters},
author = {Chen, Zhanghui and Li, Jingbo and Li, Shushen and Wang, Lin-Wang},
abstractNote = {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.},
doi = {10.1007/s12274-017-1475-9},
journal = {Nano Research},
issn = {1998-0124},
number = 8,
volume = 10,
place = {United States},
year = {2017},
month = {5}
}

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