DFT global optimisation of gas-phase and MgO-supported sub-nanometre AuPd clusters

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DFT global optimisation of gas-phase and MgO-supported sub-nanometre AuPd clusters. / Hussein, Heider A.; Davis, Jack B. A.; Johnston, Roy L.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 37, 07.10.2016, p. 26133-26143.

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@article{a7940e8306fa4be695f7e56bff29beb8,
title = "DFT global optimisation of gas-phase and MgO-supported sub-nanometre AuPd clusters",
abstract = "The Birmingham Parallel Genetic Algorithm (BPGA) has been adopted for the global optimization of free and MgO(100)-supported Pd, Au and AuPd nanocluster structures, over the size range N = 4–10. Structures were evaluated directly using density functional theory, which has allowed the identification of Pd, Au and AuPd global minima. The energetics, structures, and tendency of segregation have been evaluated by different stability criteria such as binding energy, excess energy, second difference in energy, and adsorption energy. The ability of the approach in searching for putative global minimum has been assessed against a systematic homotop search method, which shows a high degree of success.",
author = "Hussein, {Heider A.} and Davis, {Jack B. A.} and Johnston, {Roy L.}",
year = "2016",
month = oct,
day = "7",
doi = "10.1039/C6CP03958H",
language = "English",
volume = "18",
pages = "26133--26143",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "37",

}

RIS

TY - JOUR

T1 - DFT global optimisation of gas-phase and MgO-supported sub-nanometre AuPd clusters

AU - Hussein, Heider A.

AU - Davis, Jack B. A.

AU - Johnston, Roy L.

PY - 2016/10/7

Y1 - 2016/10/7

N2 - The Birmingham Parallel Genetic Algorithm (BPGA) has been adopted for the global optimization of free and MgO(100)-supported Pd, Au and AuPd nanocluster structures, over the size range N = 4–10. Structures were evaluated directly using density functional theory, which has allowed the identification of Pd, Au and AuPd global minima. The energetics, structures, and tendency of segregation have been evaluated by different stability criteria such as binding energy, excess energy, second difference in energy, and adsorption energy. The ability of the approach in searching for putative global minimum has been assessed against a systematic homotop search method, which shows a high degree of success.

AB - The Birmingham Parallel Genetic Algorithm (BPGA) has been adopted for the global optimization of free and MgO(100)-supported Pd, Au and AuPd nanocluster structures, over the size range N = 4–10. Structures were evaluated directly using density functional theory, which has allowed the identification of Pd, Au and AuPd global minima. The energetics, structures, and tendency of segregation have been evaluated by different stability criteria such as binding energy, excess energy, second difference in energy, and adsorption energy. The ability of the approach in searching for putative global minimum has been assessed against a systematic homotop search method, which shows a high degree of success.

U2 - 10.1039/C6CP03958H

DO - 10.1039/C6CP03958H

M3 - Article

C2 - 27711424

VL - 18

SP - 26133

EP - 26143

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 37

ER -