Isotope Effect on Hydrogen (Deuterium)-Absorbing Pt Clusters Calculated by the Multi-Component Molecular Orbital Method(Cross-disciplinary Physics and Related Areas of Science and Technology)

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We analyzed isotope effects on the geometrical and electronic relaxations of hydrogen/deuterium-absorbing Pt_nH(D)^-(n=1-4, 6) clusters using the first principles multi-component molecular orbital (MC_MO) method, which can take into account the quantum effect of the proton/deuteron. The average of Pt-Pt bond distances of the Pt_nH^- clusters was calculated to be no more than 0.004Å longer than the bond distances of corresponding Pt_nD^- clusters. Calculations on Pt_nH(D)_2 (n=2-4, 6) clusters clearly demonstrated that significant geometrical differences between Pt-Pt bond distances caused by the isotope effect depend on the number of hydrogen/deuterium atoms. Slight relaxation of the electronic charge densities was observed by the replacement from H to D. The exponent values indicate that the distribution of the wavefunction of proton and deuteron reflected the geometrical changes and electronic charge densities around the proton and deuteron.
社団法人日本物理学会の論文
2005-11-15