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DFT-Based Global Optimization of Sub-nanometer Ni–Pd Clusters
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-10-18 , DOI: 10.1021/acs.jpcc.9b05970 Alejandra Granja-DelRío 1 , Heider A. Abdulhussein 2, 3 , Roy L. Johnston 3
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-10-18 , DOI: 10.1021/acs.jpcc.9b05970 Alejandra Granja-DelRío 1 , Heider A. Abdulhussein 2, 3 , Roy L. Johnston 3
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The Mexican enhanced genetic algorithm has been used to study the structural and energetic properties of Pd, Ni, and Ni–Pd nanocluster structures with 3–10 atoms. Density functional theory (DFT) calculations have been performed to investigate the structural behavior, spin magnetic moment, and stability as a function of cluster size and composition. Various stability criteria (for example, binding energies, second differences in energy, and mixing/excess energies) have been used to evaluate the energetics, structure, and tendency to segregation in sub-nanometer Ni–Pd clusters. The ability of the approach in searching for global minima (i.e., the lowest-energy isomers) has been assessed using a systematic homotop search of monosubstituted clusters and the preferred doping sites.
中文翻译：
基于DFT的亚纳米Ni-Pd团簇的全局优化
墨西哥增强遗传算法已用于研究具有3-10个原子的Pd，Ni和Ni-Pd纳米团簇结构的结构和能量性质。已经进行了密度泛函理论（DFT）计算，以研究结构行为，自旋磁矩和稳定性与团簇尺寸和组成的关系。各种稳定性标准（例如，结合能，二次能差和混合/过量能）已用于评估亚纳米Ni-Pd团簇的能级，结构和偏析趋势。使用单取代簇和首选掺杂位点的系统同位异构搜索，已经评估了该方法搜索整体最小值（即最低能量异构体）的能力。
更新日期：2019-10-19
中文翻译：
基于DFT的亚纳米Ni-Pd团簇的全局优化
墨西哥增强遗传算法已用于研究具有3-10个原子的Pd，Ni和Ni-Pd纳米团簇结构的结构和能量性质。已经进行了密度泛函理论（DFT）计算，以研究结构行为，自旋磁矩和稳定性与团簇尺寸和组成的关系。各种稳定性标准（例如，结合能，二次能差和混合/过量能）已用于评估亚纳米Ni-Pd团簇的能级，结构和偏析趋势。使用单取代簇和首选掺杂位点的系统同位异构搜索，已经评估了该方法搜索整体最小值（即最低能量异构体）的能力。
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