Journal ArticleDOI
Linear Alkane Polymerization on a Gold Surface
Dingyong Zhong,Jörn-Holger Franke,Santhosh Kumar Podiyanachari,Tobias Blömker,Hai-Ming Zhang,Gerald Kehr,Gerhard Erker,Harald Fuchs,Lifeng Chi +8 more
TLDR
This work reports the highly selective carbon-hydrogen (C–H) activation and subsequent dehydrogenative C–C coupling reaction of long-chain (>C20) linear alkanes on an anisotropic gold(110) surface, which undergoes an appropriate reconstruction by adsorption of the molecules and subsequent mild annealing, resulting in nanometer-sized channels.Abstract:
In contrast to the many methods of selectively coupling olefins, few protocols catenate saturated hydrocarbons in a predictable manner. We report here the highly selective carbon-hydrogen (C-H) activation and subsequent dehydrogenative C-C coupling reaction of long-chain (>C(20)) linear alkanes on an anisotropic gold(110) surface, which undergoes an appropriate reconstruction by adsorption of the molecules and subsequent mild annealing, resulting in nanometer-sized channels (1.22 nanometers in width). Owing to the orientational constraint of the reactant molecules in these one-dimensional channels, the reaction takes place exclusively at specific sites (terminal CH(3) or penultimate CH(2) groups) in the chains at intermediate temperatures (420 to 470 kelvin) and selects for aliphatic over aromatic C-H activation.read more
Citations
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Label-Free SERS Monitoring of Chemical Reactions Catalyzed by Small Gold Nanoparticles Using 3D Plasmonic Superstructures
TL;DR: Catalytic and SERS activities are integrated into a single bifunctional 3D superstructure comprising small gold satellites self-assembled onto a large shell-isolated gold core, which eliminates photocatalytic side reactions.
Journal ArticleDOI
Controlling a chemical coupling reaction on a surface: tools and strategies for on-surface synthesis
TL;DR: The effective maturation of the on-surface synthesis field is demonstrated by reporting systems that are getting closer to application-relevant levels thanks to the use of advanced control strategies.
Journal ArticleDOI
Homo-coupling of terminal alkynes on a noble metal surface
Yi-Qi Zhang,Nenad Kepčija,Martin Kleinschrodt,Katharina Diller,Sybille Fischer,Anthoula C. Papageorgiou,Francesco Allegretti,Jonas Björk,Svetlana Klyatskaya,Florian Klappenberger,Mario Ruben,Mario Ruben,Johannes V. Barth +12 more
TL;DR: This work demonstrates through real space direct visualization and manipulation in combination with X-ray photoelectron spectroscopy and density functional theory calculations the Ag surface-mediated terminal alkyne C(sp)-H bond activation and concomitant homo-coupling in a process formally reminiscent of the classical Glaser-Hay type reaction.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.