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Organic Functionalization on Solid Surfaces

In: High Performance Computing in Science and Engineering '22

Author

Listed:
  • 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)

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.

Suggested Citation

  • Badal Mondal & Raza Ullah Khan & Florian Kreuter & Patrick Maue & Sudip Pan & Fabian Pieck & Hendrik Weiske & Ralf Tonner-Zech, 2024. "Organic Functionalization on Solid Surfaces," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '22, pages 101-113, Springer.
    • Handle: RePEc:spr:sprchp:978-3-031-46870-4_8
    DOI: 10.1007/978-3-031-46870-4_8
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