scholarly journals Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory

2014 ◽  
Vol 68 (9) ◽  
pp. 596-601 ◽  
Author(s):  
Pauline Bacle ◽  
Ari Paavo Seitsonen ◽  
Marcella Iannuzzi ◽  
Jürg Hutter
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Chemical Reactions ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Functional Theory

scholarly journals Covalent coupling via dehalogenation on Ni(111) supported boron nitride and graphene

2015 ◽  
Vol 51 (12) ◽  
pp. 2440-2443 ◽  
Author(s):  
Claudius Morchutt ◽  
Jonas Björk ◽  
Sören Krotzky ◽  
Rico Gutzler ◽  
Klaus Kern
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Scanning Tunnelling Microscopy ◽  
Functional Theory ◽  
Covalent Coupling ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy

Polymerization of 1,3,5-tris(4-bromophenyl)benzene on graphene and hexagonal boron nitride is investigated by scanning tunnelling microscopy and density functional theory.

scholarly journals Interaction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splitting

2020 ◽  
Vol 22 (4) ◽  
pp. 2566-2579 ◽  
Author(s):  
H. Abdelsalam ◽  
W. O. Younis ◽  
V. A. Saroka ◽  
N. H. Teleb ◽  
S. Yunoki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Wastewater Treatment ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Chemically Modified

The electronic and adsorption properties of chemically modified square hexagonal boron nitride quantum dots are investigated using density functional theory calculations.

Mechanical and thermal properties of grain boundary in a planar heterostructure of graphene and hexagonal boron nitride

Nanoscale ◽  
2018 ◽  
Vol 10 (7) ◽  
pp. 3497-3508 ◽  
Author(s):  
Yinfeng Li ◽  
Anran Wei ◽  
Han Ye ◽  
Haimin Yao
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Thermal Properties ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Mechanical And Thermal Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamics Method

In this study, the mechanical and thermal properties of grain boundaries (GBs) in planar heterostructures of graphene and hexagonal boron nitride (h-BN) were studied using the molecular dynamics method in combination with the density functional theory and classical disclination theory.

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