Metal nanoparticles as models of single crystal surfaces and supported catalysts: Density functional study of size effects for CO/Pd(111)

2002 ◽  
Vol 117 (21) ◽  
pp. 9887-9896 ◽  
Author(s):  
Ilya V. Yudanov ◽  
Riadh Sahnoun ◽  
Konstantin M. Neyman ◽  
Notker Rösch
Keyword(s):  
Single Crystal ◽  
Metal Nanoparticles ◽  
Size Effects ◽  
Density Functional ◽  
Supported Catalysts ◽  
Functional Study ◽  
Crystal Surfaces ◽  
Density Functional Study ◽  
Single Crystal Surfaces

A density functional study of copper hydroxonitrate: size effects and spin density topology

Polyhedron ◽  
2001 ◽  
Vol 20 (11-14) ◽  
pp. 1305-1309 ◽  
Author(s):  
C Massobrio ◽  
Y Pouillon ◽  
P Rabu ◽  
M Drillon
Keyword(s):  
Spin Density ◽  
Size Effects ◽  
Density Functional ◽  
Functional Study ◽  
Density Topology ◽  
Density Functional Study

Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies

2006 ◽  
Vol 420 (1-3) ◽  
pp. 60-64 ◽  
Author(s):  
Kok Hwa Lim ◽  
Zhao-Xu Chen ◽  
Konstantin M. Neyman ◽  
Notker Rösch
Keyword(s):  
Single Crystal ◽  
Density Functional ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces ◽  
Functional Studies

scholarly journals Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles

Nanomaterials ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 17
Author(s):  
Lorena Vega ◽  
Francesc Viñes ◽  
Konstantin M. Neyman
Keyword(s):  
Single Crystal ◽  
Metal Nanoparticles ◽  
First Principles ◽  
Crystal Surfaces ◽  
Wulff Construction ◽  
Single Crystal Surfaces ◽  
Coordination Numbers ◽  
Size Dependent ◽  
Energy Optimisation ◽  
The Stability

Metal nanoparticles (NPs) are ubiquitous in many fields, from nanotechnology to heterogeneous catalysis, with properties differing from those of single-crystal surfaces and bulks. A key aspect is the size-dependent evolution of NP properties toward the bulk limit, including the adoption of different NP shapes, which may bias the NP stability based on the NP size. Herein, the stability of different Pdn NPs (n = 10–1504 atoms) considering a myriad of shapes is investigated by first-principles energy optimisation, leading to the determination that icosahedron shapes are the most stable up to a size of ca. 4 nm. In NPs larger than that size, truncated octahedron shapes become more stable, yet a presence of larger {001} facets than the Wulff construction is forecasted due to their increased stability, compared with (001) single-crystal surfaces, and the lower stability of {111} facets, compared with (111) single-crystal surfaces. The NP cohesive energy breakdown in terms of coordination numbers is found to be an excellent quantitative tool of the stability assessment, with mean absolute errors of solely 0.01 eV·atom−1, while a geometry breakdown allows only for a qualitative stability screening.

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