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Quantum chemical study of surface reactions of glycine on the Si(1 0 0)-2 × 1 surface by Yong-Quan Qu; Yong Wang; Jing Li; Ke-Li Han is a Physics and Astronomy article available to read on EtoBox.

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Glycine, a polyfunctional molecule, can attach to the Si(1 0 0)-2 • 1 surface via N-H dissociation, O-H dissociation and C@O [2 + 2] cycloaddition. Density functional theory simulations are performed to investigate the reaction mechanisms of glycine on the bare Si(1 0 0)-2 • 1 surface and probe the factors that control the competition and selectivity of organic functionalization on the clean Si(1 0 0)-2 • 1 surface. Our calculations indicate that the reaction pathway via O-H dissociation is overwhelmingly favored in both thermodynamic factors and kinetic factors. The dissociation can occur on a single dimer or across two adjacent dimers along a dimer row. Some rearrangements after the dissociation of O-H bond are also described.

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Author

Yong-Quan Qu; Yong Wang; Jing Li; Ke-Li Han

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0039-6028)

Published

2004

Language

EN

Field

Physics and Astronomy (Physical Sciences)