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DFT study of the st...
DFT study of the structures and energetics of 98-atom AuPd clusters
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- Bruma, A. (author)
- University of Birmingham
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- Ismail, R. (author)
- Max Planck Gesellschaft zur Förderung der Wissenschaften e.V. (MPG),Max Planck Society for the Advancement of Science (MPG),University of Birmingham
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- Paz-Borbon, Lauro Oliver, 1982 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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Arslan, H. (author)
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- Barcaro, G. (author)
- Istituto Per I Processi Chimico Fisici, Pisa
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- Fortunelli, A. (author)
- Istituto Per I Processi Chimico Fisici, Pisa
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- Li, Z. Y. (author)
- University of Birmingham
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- Johnston, R. L. (author)
- University of Birmingham
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University of Birmingham Max Planck Gesellschaft zur Förderung der Wissenschaften eV. (MPG) (creator_code:org_t)
- 2013
- 2013
- English.
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In: Nanoscale. - : Royal Society of Chemistry (RSC). - 2040-3372 .- 2040-3364. ; 5:2, s. 646-652
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Abstract
Subject headings
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- The energetics, structures and segregation of 98-atom AuPd nanoclusters are investigated using a genetic algorithm global optimization technique with the Gupta empirical potential (comparing three different potential parameterisations) followed by local minimizations using Density Functional Theory (DFT) calculations. A shell optimization program algorithm is employed in order to study the energetics of the highly symmetric Leary Tetrahedron (LT) structure and optimization of the chemical ordering of a number of structural motifs is carried out using the Basin Hopping Monte Carlo approach. Although one of the empirical potentials is found to favour the LT structure, it is shown that Marks Decahedral and mixed FCC-HCP motifs are lowest in energy at the DFT level.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- hydrogenation
- atoms
- catalysts
- bimetallic nanoparticles
- palladium-gold
- nanoalloys
- global optimization
- pd
Publication and Content Type
- art (subject category)
- ref (subject category)
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