scholarly journals Correction: Synthesis-atomic structure–properties relationships in metallic nanoparticles by total scattering experiments and 3D computer simulations: case of Pt–Ru nanoalloy catalysts

Nanoscale ◽  
2015 ◽  
Vol 7 (22) ◽  
pp. 10279-10279
Author(s):  
Binay Prasai ◽  
Yang Ren ◽  
Shiyao Shan ◽  
Yinguang Zhao ◽  
Hannah Cronk ◽  
...  
Nanoscale ◽  
2015 ◽  
Vol 7 (17) ◽  
pp. 8122-8134 ◽  
Author(s):  
Binay Prasai ◽  
Yang Ren ◽  
Shiyao Shan ◽  
Yinguang Zhao ◽  
Hannah Cronk ◽  
...  

Total scattering coupled to 3D modeling resolves 3D atomic structure of metallic NPs providing clues to optimizing their functional properties.


2013 ◽  
Vol 25 (11) ◽  
pp. 2365-2371 ◽  
Author(s):  
Valeri Petkov ◽  
Colin M. Hessel ◽  
Justine Ovtchinnikoff ◽  
Adrien Guillaussier ◽  
Brian A. Korgel ◽  
...  

2019 ◽  
Vol 55 (17) ◽  
pp. 2517-2520 ◽  
Author(s):  
Naoto Kitamura ◽  
Yuhei Tanabe ◽  
Naoya Ishida ◽  
Yasushi Idemoto

The atomic structure of a spinel-type MgCo2O4 nanoparticle was investigated by the reverse Monte Carlo modelling using X-ray and neutron total scattering data.


2017 ◽  
Vol 5 (27) ◽  
pp. 5297-5306 ◽  
Author(s):  
Jamieson K. Christie ◽  
Richard I. Ainsworth ◽  
Sergio E. Ruiz Hernandez ◽  
Nora H. de Leeuw

Computer simulations have enabled breakthroughs in understanding the connections between the atomic structure and properties of bioactive phosphate glasses.


2020 ◽  
Vol 98 (10) ◽  
pp. 959-969
Author(s):  
Kun Ma ◽  
Zhanbin Chen

Within the framework of the Hartree–Fock method and the irreducible tensor theory, we have proposed an analytic formula for calculating the nonrelativistic energies of many-electron atoms. The relativistic mass, the one- and two-body Darwin, the spin–spin contact interaction, and the orbit–orbit interaction corrections to the energies are considered to make the results more precise. The angular interactions and spin sums involved in the formula are worked out explicitly using the irreducible theory. A program based on the variational method is developed to calculate the wave functions and atomic structure properties. The energies of the 1sns 1,3S (n = 1–4) and 1snp 1,3P (n = 2–4) states of the exemplary ions Ar16+, Fe24+, and Kr34+ in both Debye plasma and quantum plasma environments are given. Moreover, we analyzed the evolution of plasma screening parameters and provided some rules for practical and rapid evaluation in plasma applications.


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