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Title: Adaptive cluster expansion approach for predicting the structure evolution of graphene oxide

Abstract

An adaptive cluster expansion (CE) method is used to explore surface adsorption and growth processes. Unlike the traditional CE method, suitable effective cluster interaction (ECI) parameters are determined, and then the selected fixed number of ECIs is continually optimized to predict the stable configurations with gradual increase of adatom coverage. Comparing with traditional CE method, the efficiency of the adaptive CE method could be greatly enhanced. As an application, the adsorption and growth of oxygen atoms on one side of pristine graphene was carefully investigated using this method in combination with first-principles calculations. The calculated results successfully uncover the structural evolution of graphene oxide for the different numbers of oxygen adatoms on graphene. The aggregation behavior of the stable configurations for different oxygen adatom coverages is revealed for increasing coverages of oxygen atoms. As a targeted method, adaptive CE can also be applied to understand the evolution of other surface adsorption and growth processes.

Authors:
; ; ;  [1];  [2]
  1. Beijing Computational Science Research Center, Beijing 100084 (China)
  2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)
Publication Date:
OSTI Identifier:
22413310
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ADSORPTION; CLUSTER EXPANSION; EFFICIENCY; GRAPHENE; INTERACTIONS; OXIDES; OXYGEN

Citation Formats

Li, Xi-Bo, Guo, Pan, Wang, D., Liu, Li-Min, and Zhang, Yongsheng. Adaptive cluster expansion approach for predicting the structure evolution of graphene oxide. United States: N. p., 2014. Web. doi:10.1063/1.4903310.
Li, Xi-Bo, Guo, Pan, Wang, D., Liu, Li-Min, & Zhang, Yongsheng. Adaptive cluster expansion approach for predicting the structure evolution of graphene oxide. United States. https://doi.org/10.1063/1.4903310
Li, Xi-Bo, Guo, Pan, Wang, D., Liu, Li-Min, and Zhang, Yongsheng. 2014. "Adaptive cluster expansion approach for predicting the structure evolution of graphene oxide". United States. https://doi.org/10.1063/1.4903310.
@article{osti_22413310,
title = {Adaptive cluster expansion approach for predicting the structure evolution of graphene oxide},
author = {Li, Xi-Bo and Guo, Pan and Wang, D. and Liu, Li-Min and Zhang, Yongsheng},
abstractNote = {An adaptive cluster expansion (CE) method is used to explore surface adsorption and growth processes. Unlike the traditional CE method, suitable effective cluster interaction (ECI) parameters are determined, and then the selected fixed number of ECIs is continually optimized to predict the stable configurations with gradual increase of adatom coverage. Comparing with traditional CE method, the efficiency of the adaptive CE method could be greatly enhanced. As an application, the adsorption and growth of oxygen atoms on one side of pristine graphene was carefully investigated using this method in combination with first-principles calculations. The calculated results successfully uncover the structural evolution of graphene oxide for the different numbers of oxygen adatoms on graphene. The aggregation behavior of the stable configurations for different oxygen adatom coverages is revealed for increasing coverages of oxygen atoms. As a targeted method, adaptive CE can also be applied to understand the evolution of other surface adsorption and growth processes.},
doi = {10.1063/1.4903310},
url = {https://www.osti.gov/biblio/22413310}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 22,
volume = 141,
place = {United States},
year = {Sun Dec 14 00:00:00 EST 2014},
month = {Sun Dec 14 00:00:00 EST 2014}
}