atomic shell
Recently Published Documents


TOTAL DOCUMENTS

92
(FIVE YEARS 1)

H-INDEX

24
(FIVE YEARS 0)

Nanomaterials ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 122
Author(s):  
Mikhail Mamatkulov ◽  
Ilya V. Yudanov ◽  
Andrey V. Bukhtiyarov ◽  
Konstantin M. Neyman

Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional theory (DFT) calculations and topological approach based on DFT-parameterized topological energy expression. The number of the surface Pd1 sites in the absence of adsorbates is calculated as a function of Pd concentration inside the particles. At low Pd contents none of the Pd atoms emerge on the surface in the lowest-energy chemical orderings. However, surface Pd1 sites become stable, when Pd content inside a Pd-Au particle reaches ca. 60%. Further Pd content increase up to almost pure Pd core is accompanied by increased concentration of surface Pd atoms, mostly as Pd1 sites, although larger Pd ensembles as dimers and linear trimers are formed as well. Analysis of the chemical orderings inside PdAu nanoparticles at different Pd contents revealed that enrichment of the subsurface shell by Pd with predominant occupation of its edge positions precedes emergence of Pd surface species.


Nanoscale ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 4452-4458 ◽  
Author(s):  
Rajarshi Sinha-Roy ◽  
Pablo García-González ◽  
Hans-Christian Weissker

Small noble-metal clusters of about 2 nm are strongly metallic, even one atomic shell screens 96% of external fields, whereas electronic shell-closings and Friedel oscillations modify the classical picture.


2018 ◽  
Vol 969 ◽  
pp. 173-183 ◽  
Author(s):  
F.F. Karpeshin ◽  
M.B. Trzhaskovskaya
Keyword(s):  

Daxue Huaxue ◽  
2016 ◽  
Vol 31 (1) ◽  
pp. 79-82
Author(s):  
Xiao-Yan LI ◽  
◽  
◽  
Yan-Li ZENG ◽  
Zheng SUN ◽  
...  

Sign in / Sign up

Export Citation Format

Share Document