Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis Perspective

Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis Perspective

The reactivity and bonding of an ethinyl-functionalized cyclooctyne on Si(001) is studied by means of density functional theory. This system is promising for the organic functionalization of semiconductors. Singly bonded adsorption structures are obtained by [2 + 2] cycloaddition reactions of the cy...

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Bibliographic Details
Main Authors: Fabian Pieck, Ralf Tonner-Zech
Format: Article
Language:English
Published: MDPI AG 2021-11-01
Series:Molecules
Subjects:
density functional theory
pEDA
organic functionalization
silicon surface
nudged elastic band
ab initio molecular dynamics
Online Access:https://www.mdpi.com/1420-3049/26/21/6653

Internet

https://www.mdpi.com/1420-3049/26/21/6653

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