scholarly journals Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface

2005 ◽  
Vol 123 (24) ◽  
pp. 244706 ◽  
Author(s):  
N. Cruz Hernández ◽  
Javier Fdez. Sanz
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...


RSC Advances ◽  
2014 ◽  
Vol 4 (98) ◽  
pp. 55599-55603 ◽  
Author(s):  
Oleksandr I. Malyi ◽  
Vadym V. Kulish ◽  
Clas Persson

Using Born–Oppenheimer molecular dynamics simulations and “static” density functional theory calculations, reconstructions of the (001) α-quartz surface are studied in detail.


Nanoscale ◽  
2018 ◽  
Vol 10 (42) ◽  
pp. 19854-19862 ◽  
Author(s):  
Xiangjun Liu ◽  
Junfeng Gao ◽  
Gang Zhang ◽  
Yong-Wei Zhang

Using density functional theory calculations and molecular dynamics simulations, we systematically explore various possible atomic structures of phosphorene/graphene in-plane heterojunctions and their effects on interfacial thermal conductance (ITC).


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