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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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 Urheber:
Kozlov, Sergey M.1, Autor
Viñes, Francesc1, Autor
Nilius, Niklas2, Autor           
Shaikhutdinov, Shamil Kamilovich2, Autor           
Neyman, Konstantin M.1, 3, Autor
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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Schlagwörter: nanoislands; steps; CeO₂; DFT; STM
 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 20122012-07-062012-08-02
 Publikationsstatus: Erschienen
 Seiten: 6
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/jz3006942
 Art des Abschluß: -

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Titel: The Journal of Physical Chemistry Letters
  Kurztitel : JPCLett
Genre der Quelle: Zeitschrift
 Urheber:
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Ort, Verlag, Ausgabe: Washington, DC : American Chemical Society
Seiten: - Band / Heft: 3 (15) Artikelnummer: - Start- / Endseite: 1956 - 1961 Identifikator: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185