A Consideration of Wettability of Liquid Metal using Ab Initio Molecular Orbital Calculation

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  • 液体金属の濡れ性に関する分子軌道計算による考察
  • エキタイ キンゾク ノ ヌレセイ ニ カンスル ブンシ キドウ ケイサン ニ ヨル コウサツ

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In this study, the wettability of liquid metals on clean solid surface is investigated by ab initio molecular orbital calculations. The two-atom and the cluster-adatom model calculations are performed in order to yield a fundamental interpretation of wetting. Molecular orbitals and total energy in the most stable state are obtained by the restricted open-shell Hartree-Fock (ROHF) method. Calculated binding energies are qualitatively in good agreement with the interaction energies estimated from measured contact angles. Consequently, it is found that wettability is fundamentally determined by the binding energy between the atoms of liquid metal and substrate surfaces.

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