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  Absolute Surface Step Energies: Accurate Theoretical Methods Applied to Ceria Nanoislands

Kozlov, S. M., Viñes, F., Nilius, N., Shaikhutdinov, S. K., & Neyman, K. M. (2012). Absolute Surface Step Energies: Accurate Theoretical Methods Applied to Ceria Nanoislands. The Journal of Physical Chemistry Letters, 3(15), 1956-1961. doi:10.1021/jz3006942.

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 Creators:
Kozlov, Sergey M.1, Author
Viñes, Francesc1, Author
Nilius, Niklas2, Author           
Shaikhutdinov, Shamil Kamilovich2, Author           
Neyman, Konstantin M.1, 3, Author
Affiliations:
1Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028, Barcelona, Spain, ou_persistent22              
2Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              
3Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010 Barcelona, Spain, ou_persistent22              

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Free keywords: nanoislands; steps; CeO₂; DFT; STM
 Abstract: Steps are ubiquitous structural features present on surfaces. They often exhibit unique physical and chemical properties, which in many cases are of even greater practical importance than the respective properties of surface terraces. Herein, we present two new methods to derive absolute values of surface step energies from electronic structure calculations, the efficiency and accuracy of which are superior to the methods previously employed. Application of these advanced methods allowed us to successfully explain the multitude of nanoisland shapes and orientations observed to form on CeO₂(111) films via scanning tunneling microscopy studies. These methods are readily applicable to various systems and provide insights into the abundance and form of two-dimensional nanostructures, which are controlled by step energies.

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Language(s): eng - English
 Dates: 20122012-07-062012-08-02
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jz3006942
 Degree: -

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Title: The Journal of Physical Chemistry Letters
  Abbreviation : JPCLett
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 3 (15) Sequence Number: - Start / End Page: 1956 - 1961 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185