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- W2074328505 abstract "Understanding the interaction of organic molecules with clean and hydrogen-terminated silicon surfaces is important for the development of hybrid structures with interesting electronic properties. Previous theoretical work has predicted that pentacene, an important molecule for organic electronics, is bound to hydrogen-terminated silicon(100)-2×1 by less than 6.5 kcal/mol and has a barrier to diffusion on the surface of ∼0.23 kcal/mol. This low barrier to diffusion is apparently supported by scanning tunneling microscopy observations. By means of density-functional theory with newly developed dispersion-correcting potentials, we predict that pentacene is bound to H−Si(100)-2×1 terraces by 17.4 kcal/mol. This strong binding is supported by evaluations of dispersion using an exchange-hole dipole model. The low binding of pentacene predicted in the previous theoretical studies is likely the result of the neglect of the contributions of silicon in the evaluation of dispersion binding. Our calculations also predict that barriers to diffusion of pentacene on H−Si(100)-2×1 terraces are on the order of 2−3 kcal/mol, depending on the diffusion direction. These findings are fully consistent with the earlier scanning tunneling microscopy studies if the effects of inelastic tunneling are taken into account." @default.
- W2074328505 created "2016-06-24" @default.
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- W2074328505 date "2009-05-14" @default.
- W2074328505 modified "2023-09-27" @default.
- W2074328505 title "Pentacene Binds Strongly to Hydrogen-Terminated Silicon Surfaces Via Dispersion Interactions" @default.
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- W2074328505 doi "https://doi.org/10.1021/jp902126b" @default.
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