Atomic Arrangements in AuPt/Pt(100) and AuPd/Pd(100) Surface Alloys: A Monte Carlo Study Using First Principles-Based Cluster Expansions

2011 ◽  
Vol 115 (43) ◽  
pp. 21205-21210 ◽  
Author(s):  
J. Adam Stephens ◽  
Gyeong S. Hwang
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Monte Carlo Study ◽  
Surface Alloys ◽  
Cluster Expansions

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe

2020 ◽  
Vol 153 (15) ◽  
pp. 154704
Author(s):  
Daniel Wines ◽  
Kayahan Saritas ◽  
Can Ataca
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Two Dimensional

scholarly journals Ordered Phases inCu2NiZn: A First-Principles Monte Carlo Study

1998 ◽  
Vol 81 (1) ◽  
pp. 188-191 ◽  
Author(s):  
S. I. Simak ◽  
A. V. Ruban ◽  
I. A. Abrikosov ◽  
H. L. Skriver ◽  
B. Johansson
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Monte Carlo Study ◽  
Ordered Phases

Surface carbon species formation from ethylene decomposition on Pd(100): a first-principles-based kinetic Monte Carlo study

RSC Advances ◽  
2016 ◽  
Vol 6 (70) ◽  
pp. 65349-65354 ◽  
Author(s):  
Yanping Huang ◽  
Xiuqin Dong ◽  
Yingzhe Yu
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Activation Barriers ◽  
Surface Carbon ◽  
Ethylene Decomposition ◽  
Carbon Species ◽  
Species Formation

Based on the activation barriers and reaction energies from periodic density functional calculations, we conducted kinetic Monte Carlo (kMC) simulations of surface carbon species formation from ethylene decomposition on a Pd(100) surface.

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