Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level

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Global optimization of small bimetallic Pd-Co binary nanoalloy clusters : a genetic algorithm approach at the DFT level. / Aslan, Mikail; Davis, Jack B A; Johnston, Roy L.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 9, 07.03.2016, p. 6676-82.

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@article{4d7913a64ad74782a23d7e49e00c4fb6,
title = "Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level",
abstract = "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.",
author = "Mikail Aslan and Davis, {Jack B A} and Johnston, {Roy L}",
year = "2016",
month = mar,
day = "7",
doi = "10.1039/C6CP00342G",
language = "English",
volume = "18",
pages = "6676--82",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "9",

}

RIS

TY - JOUR

T1 - Global optimization of small bimetallic Pd-Co binary nanoalloy clusters

T2 - a genetic algorithm approach at the DFT level

AU - Aslan, Mikail

AU - Davis, Jack B A

AU - Johnston, Roy L

PY - 2016/3/7

Y1 - 2016/3/7

N2 - 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.

AB - 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.

U2 - 10.1039/C6CP00342G

DO - 10.1039/C6CP00342G

M3 - Article

C2 - 26872088

VL - 18

SP - 6676

EP - 6682

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 9

ER -