Equilibrium atomic conformation of Pt2Ru3 nanoparticles under gas atmosphere of CO/H2 investigated by density functional theory and Monte Carlo simulation

2018 ◽  
Vol 8 (02) ◽  
pp. 562-569
Author(s):  
Md Khorshed Alam ◽  
Hiromitsu Takaba
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional ◽  
Functional Theory ◽  
Gas Atmosphere ◽  
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Abstract

Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25006-25013 ◽  
Author(s):  
Chandra N. Patra
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Systematic Study ◽  
Density Functional ◽  
Charge Asymmetry ◽  
Mixed Electrolytes ◽  
Functional Theory ◽  
Arbitrary Size

A systematic study on the structure of mixed electrolytes with arbitrary size and charge asymmetry around a charged nanoparticle is carried out using density functional theory and Monte Carlo simulation.

Spin and Orbital Magnetisms of NiFe Compound: Density Functional Theory Study and Monte Carlo Simulation

2018 ◽  
Vol 35 (3) ◽  
pp. 036401 ◽  
Author(s):  
R. Masrour ◽  
A. Jabar ◽  
E. K. Hlil ◽  
M. Hamedoun ◽  
A. Benyoussef ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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