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• W2085363451 endingPage "617" @default.
• W2085363451 startingPage "610" @default.
• W2085363451 abstract "Six-layer para-hydrogen (p-H2) semi-infinite slabs, containing a Li impurity atom in different locations, have been investigated at 2.5–14.7 K by means of centroid path integral molecular-dynamics simulations. On the time scale of the simulations (15 ps), lithium atoms initially doped inside the slab appear to remain trapped in the lattice and show no tendency to diffuse toward the surface. The slab surface layers are observed to melt more readily than the inner ones, even when the dopant Li atom is initially placed in the interior. In some cases, before melting occurs, p-H2 molecules are ejected onto the slab surface and diffuse two dimensionally. Lithium is promoted to the surface only when it is initially buried in the surface layer or when the whole slab melts and a diffusion pathway is opened toward the surface." @default.
• W2085363451 created "2016-06-24" @default.
• W2085363451 creator A5050109571 @default.
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• W2085363451 date "1998-07-08" @default.
• W2085363451 modified "2023-09-27" @default.
• W2085363451 title "Centroid path integral molecular-dynamics studies of a para-hydrogen slab containing a lithium impurity" @default.
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• W2085363451 doi "https://doi.org/10.1063/1.476598" @default.
• W2085363451 hasPublicationYear "1998" @default.
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