Organic Functionalization on Solid Surfaces

Badal Mondal, Raza Ullah Khan, Florian Kreuter, Patrick Maue, Sudip Pan, Fabian Pieck, Hendrik Weiske and Ralf Tonner-Zech ()
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Badal Mondal: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Raza Ullah Khan: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Florian Kreuter: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Patrick Maue: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Sudip Pan: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Fabian Pieck: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Hendrik Weiske: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie
Ralf Tonner-Zech: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie

A chapter in High Performance Computing in Science and Engineering '22, 2024, pp 101-113 from Springer

Abstract: Abstract The present report discusses the reactivity and properties of several organic molecules on semiconductor surfaces by means of density functional theory. The adsorption modes and possible reaction paths for the adsorption of a prototype nonalternant aromatic compound azulene on Si(001) are presented. The concept of molecular building block has been addressed with the example of adsorption of cyclooctyne derivative on Si(001). The idea of area-selective atomic layer deposition is being exploited in the light of device miniaturization. New software is developed aiming for efficient automatic reaction network analysis in the field of film growth. And, finally, the scaling of large-scale simulations on the High-Performance Computing Center Stuttgart is addressed.

Date: 2024
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DOI: 10.1007/978-3-031-46870-4_8

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