scholarly journals Theoretical Investigation of the Size Effect on the Oxygen Adsorption Energy of Coinage Metal Nanoparticles

2021 ◽  
Author(s):  
Amir H. Hakimioun ◽  
Elisabeth M. Dietze ◽  
Bart D. Vandegehuchte ◽  
Daniel Curulla-Ferre ◽  
Lennart Joos ◽  
...  

AbstractThis study evaluates the finite size effect on the oxygen adsorption energy of coinage metal (Cu, Ag and Au) cuboctahedral nanoparticles in the size range of 13 to 1415 atoms (0.7–3.5 nm in diameter). Trends in particle size effects are well described with single point calculations, in which the metal atoms are frozen in their bulk position and the oxygen atom is added in a location determined from periodic surface calculations. This is shown explicitly for Cu nanoparticles, for which full geometry optimization only leads to a constant offset between relaxed and unrelaxed adsorption energies that is independent of particle size. With increasing cluster size, the adsorption energy converges systematically to the limit of the (211) extended surface. The 55-atomic cluster is an outlier for all of the coinage metals and all three materials show similar behavior with respect to particle size. Graphic Abstract

1991 ◽  
Vol 237 ◽  
Author(s):  
Hyung Kook Kim ◽  
R. P. Chiarello ◽  
Hoydoo You ◽  
M. H. L. Chang ◽  
T. J. Zhang ◽  
...  

ABSTRACTWe studied the finite size effect on the metal-insulator phase transition and the accompanying tetragonal to monoclinic structural phase transition of VO2 films grown by MOCVD. X-ray diffraction measurements and electrical conductivity measurements were done as a function of temperature for VO2 films with out-of plane particle size ranging from 60–310Å. Each VO2 film was grown on a thin TiO2 buffer layer, which in turn was grown by MOCVD on a polished sapphire (1120) substrate. The transition was found to be first order. As the out-of plane particle size becomes larger, the transition temperature shifts and the transition width narrows. For the 60Å film the transition was observed at ∼61°C with a transition width of ∼10°C, while for the 310Å film the transition temperature was ∼59°C and the transition width ∼2°C. We also observed thermal hysteresis for each film, which became smaller with increasing particle size.


2019 ◽  
Vol 125 (22) ◽  
pp. 223906 ◽  
Author(s):  
N. Kokubo ◽  
S. Okayasu ◽  
T. Nojima

2011 ◽  
Vol 47 (6) ◽  
pp. 1610-1613 ◽  
Author(s):  
Andreas Vogel ◽  
André Drews ◽  
Mi-Young Im ◽  
Peter Fischer ◽  
Guido Meier

1999 ◽  
Vol 86 (11) ◽  
pp. 6571-6575 ◽  
Author(s):  
J. Ederth ◽  
A. Hoel ◽  
C. I. Johansson ◽  
L. B. Kiss ◽  
E. Olsson ◽  
...  

2018 ◽  
Vol 45 (7) ◽  
pp. 075101 ◽  
Author(s):  
Subhasis Samanta ◽  
Sabyasachi Ghosh ◽  
Bedangadas Mohanty

1999 ◽  
Vol 59 (3) ◽  
pp. 2388-2392 ◽  
Author(s):  
R. Saito ◽  
T. Takeya ◽  
T. Kimura ◽  
G. Dresselhaus ◽  
M. S. Dresselhaus

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