H
Hannu Häkkinen
Researcher at University of Jyväskylä
Publications - 326
Citations - 28861
Hannu Häkkinen is an academic researcher from University of Jyväskylä. The author has contributed to research in topics: Nanoclusters & Density functional theory. The author has an hindex of 73, co-authored 302 publications receiving 25351 citations. Previous affiliations of Hannu Häkkinen include University of North Carolina at Chapel Hill & Georgia Institute of Technology.
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Journal ArticleDOI
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J. Enkovaara,Carsten Rostgaard,Jens Jørgen Mortensen,Jingzhe Chen,Marcin Dulak,Lara Ferrighi,Jeppe Gavnholt,Christian Glinsvad,V. Haikola,Heine Anton Hansen,Henrik H. Kristoffersen,Mikael Kuisma,Ask Hjorth Larsen,Lauri Lehtovaara,Mathias P. Ljungberg,Olga Lopez-Acevedo,Poul Georg Moses,Jussi Ojanen,Thomas Olsen,Vivien Gabriele Petzold,Nichols A. Romero,Jess Stausholm-Møller,Mikkel Strange,Georgios A. Tritsaris,Marco Vanin,Michael Walter,Bjørk Hammer,Hannu Häkkinen,Georg K. H. Madsen,Risto M. Nieminen,Jens K. Nørskov,Martti J. Puska,Tapio T. Rantala,Jakob Schiøtz,Kristian Sommer Thygesen,Karsten Wedel Jacobsen +35 more
TL;DR: This article presents the projector augmented-wave (PAW) method as implemented in the GPAW program package using a uniform real-space grid representation of the electronic wavefunctions and implements the two common formulations of TDDFT, namely the linear-response and the time propagation schemes.
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The gold–sulfur interface at the nanoscale
TL;DR: This Review discusses the recent progress from the viewpoint of theory and computations, with connections to relevant experiments in the understanding of the molecular structure of the gold-sulfur interface in these systems.
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A unified view of ligand-protected gold clusters as superatom complexes
Michael Walter,Jaakko Akola,Olga Lopez-Acevedo,Pablo D. Jadzinsky,Guillermo Calero,Christopher J. Ackerson,Christopher J. Ackerson,Robert L. Whetten,Henrik Grönbeck,Hannu Häkkinen +9 more
TL;DR: A unified view of principles that underlie the stability of particles protected by thiolate or phosphine and halide ligands is provided and is best described by a “noble-gas superatom” analogy.
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When Gold Is Not Noble: Nanoscale Gold Catalysts
A. Sanchez,Stéphane Abbet,Ueli Heiz,Wolf-Dieter Schneider,Hannu Häkkinen,Robert N. Barnett,Uzi Landman +6 more
TL;DR: In this article, temperature-programmed reaction studies of the catalyzed combustion of CO on size-selected small monodispersed Aun (n ≤ 20) gold clusters supported on magnesia, and first-principle simulations reveal the microscopic origins of the observed unusual catalytic activity, with Au8 being the smallest catalytically active size.
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Charging Effects on Bonding and Catalyzed Oxidation of CO on Au8 Clusters on MgO
Bokwon Yoon,Hannu Häkkinen,Uzi Landman,Anke S. Wörz,Jean-Marie Antonietti,Stéphane Abbet,Ken Judai,Ueli Heiz +7 more
TL;DR: Infrared measurements of the stretch vibration of CO adsorbed on mass-selected gold octamers soft-landed on MgO(001) with coadsorbed O2 show a red shift on an F-center–rich surface with respect to the perfect surface, agreeing with quantum ab initio calculations that predict this shift should arise via electron back-donation to the CO antibonding orbital.