A Consideration of Atomic Diffusibility of Metal on Carbon Substrate using Ab Initio Molecular Orbital Calculation.

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  • 炭素系基板への金属原子拡散過程の分子軌道論的考察
  • タンソケイ キバン エ ノ キンゾク ゲンシ カクサン カテイ ノ ブンシ キドウロンテキ コウサツ

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In this study, atomic diffusibility of liquid metals on glassy carbon and graphite substrates is investigated by ab initio molecular orbital calculations using AMOSS program. Ethylene-and distorted ethylene-metal adatom models are introduced for the atomic structures of glassy carbon-and graphite-liquid metal systems, respectively, and molecular orbitals and total energy in the most stable state are obtained by the restricted open-shell Hartree-Fock (ROHF) method. Consequently, in the case of ethylene- or distorted ethylene-metal adatom model, corresponding to HOPG- or glassy carbon-liquid metal system in which atomic diffusion occurs, it is revealed that the carbon interatomic bond is weakened by the formation of the occupied orbital due to the hybridization between the metal p- or d-orbital and ethylene antibonding orbital.

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