Dynamics of low-coordinated surface atoms on gold nanocrystallites

K. P. McKenna; P. V. Sushko; A. L. Shluger

doi:10.1063/1.2722751

Dynamics of low-coordinated surface atoms on gold nanocrystallites

K. P. McKenna, P. V. Sushko, A. L. Shluger

Physics

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Abstract

The authors highlight the importance of transient configurations of atoms on the surface of nanocrystallites, and present methodologies for their investigation. A Monte Carlo method has been developed and is used to simulate the thermodynamic equilibrium of nanometer sized Au nanocrystallites, both free and supported on a MgO(100) surface. The authors find that appreciable numbers of atoms transiently occupy adatom positions on Au(111) facets, even at room temperature. This type of dynamically appearing site is usually neglected in relation to catalysis but may have a significant activity (for CO oxidation, for example). They also observe a complex solid-solid roughening transition which involves a variety of transient local atom configurations on the surface of nanocrystallites. (c) 2007 American Institute of Physics.

Original language	English
Article number	154704
Number of pages	9
Journal	Journal of Chemical Physics
Volume	126
Issue number	15
DOIs	https://doi.org/10.1063/1.2722751
Publication status	Published - 21 Apr 2007

Keywords

SELF-ASSEMBLED MONOLAYERS
MONTE-CARLO
CO OXIDATION
CLUSTERS
NANOPARTICLES
SIMULATIONS
TEMPERATURE
MICROSCOPY
WALKING
GROWTH

Access to Document

10.1063/1.2722751

Cite this

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title = "Dynamics of low-coordinated surface atoms on gold nanocrystallites",

abstract = "The authors highlight the importance of transient configurations of atoms on the surface of nanocrystallites, and present methodologies for their investigation. A Monte Carlo method has been developed and is used to simulate the thermodynamic equilibrium of nanometer sized Au nanocrystallites, both free and supported on a MgO(100) surface. The authors find that appreciable numbers of atoms transiently occupy adatom positions on Au(111) facets, even at room temperature. This type of dynamically appearing site is usually neglected in relation to catalysis but may have a significant activity (for CO oxidation, for example). They also observe a complex solid-solid roughening transition which involves a variety of transient local atom configurations on the surface of nanocrystallites. (c) 2007 American Institute of Physics.",

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AU - McKenna, K. P.

AU - Sushko, P. V.

AU - Shluger, A. L.

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AB - The authors highlight the importance of transient configurations of atoms on the surface of nanocrystallites, and present methodologies for their investigation. A Monte Carlo method has been developed and is used to simulate the thermodynamic equilibrium of nanometer sized Au nanocrystallites, both free and supported on a MgO(100) surface. The authors find that appreciable numbers of atoms transiently occupy adatom positions on Au(111) facets, even at room temperature. This type of dynamically appearing site is usually neglected in relation to catalysis but may have a significant activity (for CO oxidation, for example). They also observe a complex solid-solid roughening transition which involves a variety of transient local atom configurations on the surface of nanocrystallites. (c) 2007 American Institute of Physics.

KW - SELF-ASSEMBLED MONOLAYERS

KW - MONTE-CARLO

KW - CO OXIDATION

KW - CLUSTERS

KW - NANOPARTICLES

KW - SIMULATIONS

KW - TEMPERATURE

KW - MICROSCOPY

KW - WALKING

KW - GROWTH

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DO - 10.1063/1.2722751

M3 - Article

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JO - Journal of Chemical Physics

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