Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.
Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.
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DOI：
10.1039/c6cp00342g
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发表时间：
2016-02
期刊：
影响因子：
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通讯作者：
Mikail Aslan;Jack B. A. Davis;R. Johnston
中科院分区：
文献类型：
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作者：
Mikail Aslan;Jack B. A. Davis;R. Johnston
采用Birmingham聚类遗传算法（BCGA）对小尺寸PdCo二元纳米合金的全局优化进行了系统的研究。讨论了尺寸和成分对Pd-Co二元纳米合金的结构、稳定性、磁性和电子性质（包括结合能、二阶有限差分能和混合能）的影响。还详细分析了Pd-Co结构图案和偏析效应。最大混合能对应于混合Pd-Co键的数目最大化的Pd原子组合物。通过振动频率分析将全局最小团簇与过渡态区分开来。HOMO-LUMO间隙，电偶极矩和振动频率的分析，使未来的实验相关。
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.