Charge-Transfer-Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces

2016 ◽  
Vol 120 (11) ◽  
pp. 6020-6030 ◽  
Author(s):  
Colin J. Murphy ◽  
Daniel P. Miller ◽  
Scott Simpson ◽  
Andrew Baggett ◽  
Alex Pronschinske ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Noble Metal ◽  
Metal Surfaces ◽  
Cluster Formation ◽  
Magic Cluster

scholarly journals Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

2020 ◽  
Author(s):  
Paul Clabaut ◽  
Ruben Staub ◽  
Joachim Galiana ◽  
Elise Antonetti ◽  
Stephan Steinmann
Keyword(s):  
Charge Transfer ◽  
Noble Metal ◽  
Metal Surfaces ◽  
Decomposition Analysis ◽  
Function Technique ◽  
Energy Decomposition Analysis ◽  
Water Molecules ◽  
Energy Decomposition ◽  
Small Surface ◽  
Many Body Interactions

Water molecules adsorbed on noble metal surfaces are of fundamental interest in surface science, heterogeneous catalysis and as a model for the metal/water interface. Herein, we analyse 27 water structures adsorbed on five noble metal surfaces (Cu, Ag, Au, Pd, Pt) via density functional theory and energy decomposition analysis based on the block localized wave function technique. The structures, ranging from the monomers to ice adlayers, reveal that the charge-transfer from water to the surface is nearly independent from the charge-transfer between the water molecules, while the polarization energies are cooperative. Dense water-water networks with small surface dipoles, such as the sqrt(39) x sqrt(39) unit cell (experimentally observed on Pt(111) ) are favored compared to the highly ordered and popular H<sup>up</sup> and H<sup>down</sup> phases. The second main result of our study is that the many-body interactions, which stabilize the water assemblies on the metal surfaces, are dominated by the polarization energies, with the charge-transfer scaling with the polarization energies. Hence, if an empirical model could be found that reproduces the polarization energies, the charge-transfer could be predicted as well, opening exciting perspectives for force field development.

scholarly journals Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

2020 ◽  
Author(s):  
Paul Clabaut ◽  
Ruben Staub ◽  
Joachim Galiana ◽  
Elise Antonetti ◽  
Stephan Steinmann
Keyword(s):  
Charge Transfer ◽  
Noble Metal ◽  
Metal Surfaces ◽  
Decomposition Analysis ◽  
Function Technique ◽  
Energy Decomposition Analysis ◽  
Water Molecules ◽  
Energy Decomposition ◽  
Small Surface ◽  
Many Body Interactions

Water molecules adsorbed on noble metal surfaces are of fundamental interest in surface science, heterogeneous catalysis and as a model for the metal/water interface. Herein, we analyse 27 water structures adsorbed on five noble metal surfaces (Cu, Ag, Au, Pd, Pt) via density functional theory and energy decomposition analysis based on the block localized wave function technique. The structures, ranging from the monomers to ice adlayers, reveal that the charge-transfer from water to the surface is nearly independent from the charge-transfer between the water molecules, while the polarization energies are cooperative. Dense water-water networks with small surface dipoles, such as the sqrt(39) x sqrt(39) unit cell (experimentally observed on Pt(111) ) are favored compared to the highly ordered and popular H<sup>up</sup> and H<sup>down</sup> phases. The second main result of our study is that the many-body interactions, which stabilize the water assemblies on the metal surfaces, are dominated by the polarization energies, with the charge-transfer scaling with the polarization energies. Hence, if an empirical model could be found that reproduces the polarization energies, the charge-transfer could be predicted as well, opening exciting perspectives for force field development.

Theory of helium adsorption on simple and noble-metal surfaces

1977 ◽  
Vol 15 (4) ◽  
pp. 1769-1781 ◽  
Author(s):  
E. Zaremba ◽  
W. Kohn
Keyword(s):  
Noble Metal ◽  
Metal Surfaces ◽  
Helium Adsorption

scholarly journals Energy-dependent photoemission delays from noble metal surfaces by attosecond interferometry

Optica ◽  
2015 ◽  
Vol 2 (5) ◽  
pp. 405 ◽  
Author(s):  
Reto Locher ◽  
Luca Castiglioni ◽  
Matteo Lucchini ◽  
Michael Greif ◽  
Lukas Gallmann ◽  
...  
Keyword(s):  
Noble Metal ◽  
Metal Surfaces ◽  
Energy Dependent

Intrinsic disorder of dangling OH-bonds in the first water layer on noble metal surfaces

2022 ◽  
Vol 201 ◽  
pp. 110863
Author(s):  
Di Zhao ◽  
Feng Liu ◽  
Xiangmei Duan ◽  
Deyan Sun
Keyword(s):  
Noble Metal ◽  
Metal Surfaces ◽  
Water Layer ◽  
Intrinsic Disorder

scholarly journals Double layer crystallization of heptahelicene on noble metal surfaces

Chirality ◽  
2020 ◽  
Vol 32 (7) ◽  
pp. 975-980
Author(s):  
Johannes Seibel ◽  
Manfred Parschau ◽  
Karl‐Heinz Ernst
Keyword(s):  
Noble Metal ◽  
Double Layer ◽  
Metal Surfaces
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