Reactivity of organic molecules on semiconductor surfaces revealed by density functional theory

Fabian Pieck; Jan-Niclas Luy; Florian Kreuter; Badal Mondal; Ralf Tonner-Zech

doi:10.1007/978-3-031-17937-2_7

Reactivity of organic molecules on semiconductor surfaces revealed by density functional theory

Fabian Pieck
, Jan-Niclas Luy
, Florian Kreuter
, Badal Mondal
, Ralf Tonner-Zech

Leipzig University

Research output: Chapter in Book/Report/Conference proceedings › Chapter › peer-review

Abstract

The present report discusses the reactivity and properties of organic molecules on mainly semiconductor surfaces by means of density functional theory. For pyrazine on Ge(001), a benzylazide on Si(001) and a cyclooctyne derivate on Si(001) adsorption modes and possible reaction paths are presented. The charge transfer effect between the inorganic and organic interface is presented with the example of corroles on Ag(111). Approaches towards more realistic and efficient models are discussed in the third chapter, while the scaling of large simulations on the resources of the High-Performance Computing Center Stuttgart is addressed in a final chapter.

Original language	Undefined/Unknown
Title of host publication	High Performance Computing in Science and Engineering '21
Pages	113-131
Number of pages	19
ISBN (Electronic)	9783031179372
DOIs	https://doi.org/10.1007/978-3-031-17937-2_7
Publication status	Published - 2023
Externally published	Yes

Access to Document

10.1007/978-3-031-17937-2_7

Cite this

@inbook{1c48bf03b6b14b0fa1562a152a472b84,

title = "Reactivity of organic molecules on semiconductor surfaces revealed by density functional theory",

abstract = "The present report discusses the reactivity and properties of organic molecules on mainly semiconductor surfaces by means of density functional theory. For pyrazine on Ge(001), a benzylazide on Si(001) and a cyclooctyne derivate on Si(001) adsorption modes and possible reaction paths are presented. The charge transfer effect between the inorganic and organic interface is presented with the example of corroles on Ag(111). Approaches towards more realistic and efficient models are discussed in the third chapter, while the scaling of large simulations on the resources of the High-Performance Computing Center Stuttgart is addressed in a final chapter.",

author = "Fabian Pieck and Jan-Niclas Luy and Florian Kreuter and Badal Mondal and Ralf Tonner-Zech",

note = "Publisher Copyright: {\textcopyright} The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2023.",

year = "2023",

doi = "10.1007/978-3-031-17937-2\_7",

language = "Undefined/Unknown",

isbn = "9783031179365",

pages = "113--131",

booktitle = "High Performance Computing in Science and Engineering '21",

}

TY - CHAP

T1 - Reactivity of organic molecules on semiconductor surfaces revealed by density functional theory

AU - Pieck, Fabian

AU - Luy, Jan-Niclas

AU - Kreuter, Florian

AU - Mondal, Badal

AU - Tonner-Zech, Ralf

N1 - Publisher Copyright: © The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2023.

PY - 2023

Y1 - 2023

N2 - The present report discusses the reactivity and properties of organic molecules on mainly semiconductor surfaces by means of density functional theory. For pyrazine on Ge(001), a benzylazide on Si(001) and a cyclooctyne derivate on Si(001) adsorption modes and possible reaction paths are presented. The charge transfer effect between the inorganic and organic interface is presented with the example of corroles on Ag(111). Approaches towards more realistic and efficient models are discussed in the third chapter, while the scaling of large simulations on the resources of the High-Performance Computing Center Stuttgart is addressed in a final chapter.

AB - The present report discusses the reactivity and properties of organic molecules on mainly semiconductor surfaces by means of density functional theory. For pyrazine on Ge(001), a benzylazide on Si(001) and a cyclooctyne derivate on Si(001) adsorption modes and possible reaction paths are presented. The charge transfer effect between the inorganic and organic interface is presented with the example of corroles on Ag(111). Approaches towards more realistic and efficient models are discussed in the third chapter, while the scaling of large simulations on the resources of the High-Performance Computing Center Stuttgart is addressed in a final chapter.

UR - http://dx.doi.org/10.1007/978-3-031-17937-2_7

U2 - 10.1007/978-3-031-17937-2_7

DO - 10.1007/978-3-031-17937-2_7

M3 - Chapter

SN - 9783031179365

SN - 9783031179372

SP - 113

EP - 131

BT - High Performance Computing in Science and Engineering '21

ER -

Reactivity of organic molecules on semiconductor surfaces revealed by density functional theory

Abstract

Access to Document

Other files and links

Cite this