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Path integral evaluation of H diffusion on Ni(100) surface based on the quantum instanton approximation
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10.1063/1.3097132
/content/aip/journal/jcp/130/11/10.1063/1.3097132
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/11/10.1063/1.3097132

Figures

Image of FIG. 1.
FIG. 1.

Surface lattice (100) of Ni. Two minimum-energy sites of fourfold symmetry are marked by Ha and a saddle point of twofold symmetry by Hb. (b) is the hop length of diffusive process.

Image of FIG. 2.
FIG. 2.

The plan form and profile chart of H diffusion on Ni(100) lattice. The gray circles represent H atom on different surface sites and the orange circles represent the fixed Ni atoms. Blue circles are Ni atoms treated classically while the red ones are treated quantum mechanically.

Image of FIG. 3.
FIG. 3.

Distribution of H and Ni quantum paths on the surface with two coordinate beads ( and ) of H path fixed at the two dividing surfaces. The probabilities are normalized for both H and Ni. The difference between two nearest contour lines for Ni is five times larger than that for H. Solid lines denote H and dotted lines denote Ni.

Image of FIG. 4.
FIG. 4.

Arrhenius plots of the rate constants in the range of 40–300 K. Solid line: the QI results for the quantized lattice. Dotted line: the QI results for the rigid lattice. Dot-dashed line: the CVT results for the rigid lattice. Dashed line: the CVT/SCSAG results for the rigid lattice. Dot-dot-dashed line: the CVT/SCSAG results for the quantized lattice.

Image of FIG. 5.
FIG. 5.

Free energy profiles at 200 K. The solid, dotted, and dashed lines correspond to the quantized, classical, and rigid lattices, respectively.

Image of FIG. 6.
FIG. 6.

Arrhenius plots of the diffusion coefficients in the range of 40–300 K. Solid line: the QI results for quantized lattice. Dotted line: the QI results for rigid lattice. Dashed line: the CVT/SCSAG results for the rigid lattice. Pluses, crosses, squares, and circles are experimental results of Lee et al., Gomer et al., Mullins et al. and George et al., respectively.

Tables

Generic image for table
Table I.

The positions of two dividing surfaces.

Generic image for table
Table II.

Rate constants (unit is , powers of 10 are in parentheses, and the rates are only for a one reaction path) for the H/Ni(100) system.

Generic image for table
Table III.

The free energy barriers (kcal/mol) and the prefactors (powers of 10 are in parentheses).

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/content/aip/journal/jcp/130/11/10.1063/1.3097132
2009-03-20
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Path integral evaluation of H diffusion on Ni(100) surface based on the quantum instanton approximation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/11/10.1063/1.3097132
10.1063/1.3097132
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