固体表面での水素分子の回転励起を伴う回析現象

概要

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We investigate the rotationally inelastic diffraction (RID) of D2(H2) scattered from Cu(001) and discuss how isotope effects influence the RID probabilities of D2(H2) by performing First Principles Quantum Dynamics Calculations that include all six degrees of freedom of D2(H2) on a density functional theory based potential energy surface. We show that the RID probabilities initially increase with increasing incident energies due to the activated nature of D2(H2) dissociation on Cu(001), which qualitatively agree with recent experimental RID peaks measured for D2/Cu(001). Furthermore, comparing the RID probabilities of D2 and H2, we observe strong isotope effects. Due to the small threshold energy of D2 for rotational excitation and diffraction, as compared to H2, the RID probabilities of D2 are larger than those of H2 in the low incident energy region. With further increase in incident energies, however, the RID probabilities of D2 become smaller than those of H2. We explain these isotope effects on the RID by showing the wave functions of D2(H2) on Cu(001).
日本真空協会の論文
2001-03-20