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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Crystal Field Theory
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Comparative structural analysis of PtCo and PtNi bimetallic clusters: a systematic study using the MCDE algorithm.

Miao He1, Xiaomin Wu2, Ruoyu Gan2

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Physical Chemistry Chemical Physics : PCCP
|December 23, 2025
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A new Multi-Cooperative Differential Evolution (MCDE) algorithm efficiently predicts structures for platinum-cobalt (PtCo) and platinum-nickel (PtNi) bimetallic clusters. MCDE offers faster convergence and higher success rates than other methods for these complex systems.

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Area of Science:

  • Computational materials science
  • Nanotechnology
  • Catalysis

Background:

  • Structural optimization of bimetallic clusters (PtCo, PtNi) is challenging due to complex energy landscapes.
  • Predicting stable atomic arrangements is crucial for understanding and designing nanomaterials.

Purpose of the Study:

  • To develop and apply an advanced algorithm for systematic structural prediction of PtCo and PtNi clusters.
  • To compare the efficiency of the new algorithm against existing methods.
  • To elucidate structure-stability relationships in these bimetallic systems.

Main Methods:

  • Development of a Multi-Cooperative Differential Evolution (MCDE) algorithm with adaptive parameter control.
  • Application of MCDE to predict structures of PtmCon and PtmNin clusters (N=38, 55).
  • Validation using Density Functional Theory (DFT) and comparative analysis with Basin Hopping Genetic Algorithm (BHGA) and SaNSDE.

Main Results:

  • MCDE demonstrated 50-75% faster convergence and higher success rates compared to BHGA and SaNSDE.
  • PtCo clusters showed favorable mixing thermodynamics and compositional selectivity.
  • PtNi clusters exhibited superior absolute stability and predictable structural evolution with uniform icosahedral arrangements.

Conclusions:

  • The MCDE algorithm is highly effective for global structure prediction of bimetallic nanoclusters.
  • PtCo and PtNi clusters possess distinct structural and thermodynamic properties.
  • The study provides fundamental insights into bimetallic nanocluster stability and structure.