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Open AccessFeature PaperArticle

Shape-Dependent Single-Electron Levels for Au Nanoparticles

Department of Materials Science and Technology, University of Crete, 71003 Heraklion, Greece
Crete Center for Quantum Complexity and Nanotechnology, Department of Physics, University of Crete, 71003 Heraklion, Greece
Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, 70013 Heraklion, Greece
Author to whom correspondence should be addressed.
Academic Editor: Klara Hernadi
Materials 2016, 9(4), 301;
Received: 28 February 2016 / Revised: 8 April 2016 / Accepted: 12 April 2016 / Published: 21 April 2016
(This article belongs to the Special Issue Advancement of Photocatalytic Materials 2016)
The shape of metal nanoparticles has a crucial role in their performance in heterogeneous catalysis as well as photocatalysis. We propose a method of determining the shape of nanoparticles based on measurements of single-electron quantum levels. We first consider nanoparticles in two shapes of high symmetry: cube and sphere. We then focus on Au nanoparticles in three characteristic shapes that can be found in metal/inorganic or metal/organic compounds routinely used in catalysis and photocatalysis. We describe the methodology we use to solve the Schrödinger equation for arbitrary nanoparticle shape. The method gives results that agree well with analytical solutions for the high-symmetry shapes. When we apply our method in realistic gold nanoparticle models, which are obtained from Wulff construction based on first principles calculations, the single-electron levels and their density of states exhibit distinct shape-dependent features. Results for clean-surface nanoparticles are closer to those for cubic particles, while CO-covered nanoparticles have energy levels close to those of a sphere. Thiolate-covered nanoparticles with multifaceted polyhedral shape have distinct levels that are in between those for sphere and cube. We discuss how shape-dependent electronic structure features could be identified in experiments and thus guide catalyst design. View Full-Text
Keywords: material design; gold; nanoparticles; nanomaterials; single-electron states material design; gold; nanoparticles; nanomaterials; single-electron states
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MDPI and ACS Style

Barmparis, G.D.; Kopidakis, G.; Remediakis, I.N. Shape-Dependent Single-Electron Levels for Au Nanoparticles. Materials 2016, 9, 301.

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