liu.seSök publikationer i DiVA
Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Formation mechanisms of covalent nanostructures from density functional theory
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk kemi. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-1345-0006
2016 (Engelska)Ingår i: Proceedings of International Workshop on On-Surface Synthesis, Cham: Springer, 2016, s. 269-287Konferensbidrag, Publicerat paper (Refereegranskat)
Abstract [en]

In this chapter, it is demonstrated how electronic structure calculations, with focus on density functional theory, can be used to gain insight about on-surface reactions. I first give a brief introduction to how density functional theory can be used to study reactions. The focus is then shifted to two different types of on-surface reactions, highlighting the theoretical work that has been performed to gain detailed atomistic insight into them. First, the state of the art of the theory behind on-surface Ullmann coupling is described. In this reaction, molecular building blocks dehalogenate, which enables them to covalently couple. The most crucial reaction parameters are identified—the diffusion and coupling barriers of surface-supported radicals—and the potential for theory to optimize these is discussed. We then concentrate on the homo-coupling between terminal alkynes, a rudimentarily different process where molecules initially couple before undergoing a dehydrogenation step. The theory of the mechanism behind this coupling strategy is less developed than that of the on-surface Ullmann coupling, where fundamental questions remain to be unraveled. For example, by the subtle change of substrate from Ag to Au, the on-surface alkyne chemistry is completely altered from the homo-coupling to a cyclodehydrogenation reaction for the same molecular building block, of which origin remains unknown. The main objective of the chapter is to give an impression of what kind of information theory can obtain about reaction on surface, as well as to motivate and inspire for future theoretical studies, which will be needed to turn on-surface synthesis into a more predictive discipline.

Ort, förlag, år, upplaga, sidor
Cham: Springer, 2016. s. 269-287
Serie
Advances in Atom and Single Molecule Machines, ISSN 2193-9691 ; 8
Nationell ämneskategori
Nanoteknik Fysikalisk kemi Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:liu:diva-124196DOI: 10.1007/978-3-319-26600-8_13ISI: 000373067900013Libris ID: 19852274ISBN: 9783319265988 (tryckt)ISBN: 9783319266008 (tryckt)OAI: oai:DiVA.org:liu-124196DiVA, id: diva2:896543
Konferens
International Workshop on On-Surface Synthesis, 25-30 May, 2014
Tillgänglig från: 2016-01-21 Skapad: 2016-01-21 Senast uppdaterad: 2017-10-18Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextFind book in another country/Hitta boken i ett annat land

Personposter BETA

Björk, Jonas

Sök vidare i DiVA

Av författaren/redaktören
Björk, Jonas
Av organisationen
Teoretisk kemiTekniska fakulteten
NanoteknikFysikalisk kemiTeoretisk kemi

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
isbn
urn-nbn

Altmetricpoäng

doi
isbn
urn-nbn
Totalt: 212 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf