Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 9, Pages 6676-6682Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp00342g
Keywords
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Funding
- EPSRC [EP/L000202]
- Office of Science and Technology through EPSRC's High End Computing Programme
- Scientific and Technological Research Council of Turkey (TUBITAK) [2214-A]
- MidPlus Regional Centre of Excellence for Computational Science, Engineering and Mathematics under EPSRC [EP/K000128/1]
- Engineering and Physical Sciences Research Council [EP/K000233/1, EP/K000128/1, EP/L000202/1] Funding Source: researchfish
- EPSRC [EP/K000128/1, EP/L000202/1, EP/K000233/1] Funding Source: UKRI
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The global optimisation of small bimetallic PdCo binary nanoalloys are systematically investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and composition on the structures, stability, magnetic and electronic properties including the binding energies, second finite difference energies and mixing energies of Pd-Co binary nanoalloys are discussed. A detailed analysis of Pd-Co structural motifs and segregation effects is also presented. The maximal mixing energy corresponds to Pd atom compositions for which the number of mixed Pd-Co bonds is maximised. Global minimum clusters are distinguished from transition states by vibrational frequency analysis. HOMO-LUMO gap, electric dipole moment and vibrational frequency analyses are made to enable correlation with future experiments.
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