Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles
W.G. Schmidt, K. Seino, Surface Review and Letters 10 (2003) 221–226.
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Schmidt, Wolf GeroLibreCat 
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Seino, K.
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Seino, K.Abstract
<jats:p> The functionalization of the Si(001) surface by pyrrole and polypyrrole is investigated by means of first-principles pseudopotential calculations. We find dissociative reactions, leading to the partial fragmentation of the molecule, to be energetically most favored for pyrrole adsorption. The lowest-energy configuration for monolayer coverage is characterized by pyrrole rings bonded to the surface via Si–N linkage. In coexistence with adsorption geometries where both N and C are bonded to the surface, this structure accounts very well for the available experimental data. Chemisorption of pyrrole is found to effectively passivate the Si(001) surface, irrespective of the details of the adsorption geometry. The formation of well-ordered polypyrrole structures on Si(001) may require chemical modifications of the polypyrrole chains in order to account for the lattice mismatch. </jats:p>
Publishing Year
Journal Title
Surface Review and Letters
Volume
10
Issue
2-3
Page
221-226
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Schmidt WG, Seino K. Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles. Surface Review and Letters. 2003;10(2-3):221-226. doi:10.1142/s0218625x03004901
Schmidt, W. G., & Seino, K. (2003). Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles. Surface Review and Letters, 10(2–3), 221–226. https://doi.org/10.1142/s0218625x03004901
@article{Schmidt_Seino_2003, title={Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles}, volume={10}, DOI={10.1142/s0218625x03004901}, number={2–3}, journal={Surface Review and Letters}, author={Schmidt, Wolf Gero and Seino, K.}, year={2003}, pages={221–226} }
Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles.” Surface Review and Letters 10, no. 2–3 (2003): 221–26. https://doi.org/10.1142/s0218625x03004901.
W. G. Schmidt and K. Seino, “Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles,” Surface Review and Letters, vol. 10, no. 2–3, pp. 221–226, 2003.
Schmidt, Wolf Gero, and K. Seino. “Pyrrole (C4H4NH) and Polypyrrole Functionalized Silicon Surfaces Calculated from First Principles.” Surface Review and Letters, vol. 10, no. 2–3, 2003, pp. 221–26, doi:10.1142/s0218625x03004901.
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