Wrinkle- and Edge-Adsorption of Aromatic Compounds on Graphene Oxide as Revealed by Atomic Force Microscopy, Molecular Dynamics Simulation, and Density Functional Theory

2018 ◽  
Vol 52 (14) ◽  
pp. 7689-7697 ◽  
Author(s):  
Huan Tang ◽  
Ying Zhao ◽  
Sujie Shan ◽  
Xiaonan Yang ◽  
Dongmei Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Atomic Force Microscopy ◽  
Graphene Oxide ◽  
Aromatic Compounds ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Force Microscopy ◽  
Atomic Force

Investigation of BMI-PF6 Ionic Liquid/Graphite Interface Using Frequency Modulation Atomic Force Microscopy

MRS Advances ◽  
2018 ◽  
Vol 3 (44) ◽  
pp. 2725-2733 ◽  
Author(s):  
Harshal P. Mungse ◽  
Takashi Ichii ◽  
Toru Utsunomiya ◽  
Hiroyuki Sugimura
Keyword(s):  
Molecular Dynamics ◽  
Atomic Force Microscopy ◽  
Frequency Modulation ◽  
Density Functional ◽  
Pyrolytic Graphite ◽  
Density Functional Theory Calculations ◽  
Quartz Tuning Fork ◽  
Dynamics Simulation ◽  
Force Microscopy ◽  
Atomic Force

ABSTRACTStructural analysis on interfaces between ionic liquids (ILs) and solid substrates is an important study for not only the basic fundamental aspects but also many technological processes. In the present work, we utilized frequency modulation atomic force microscopy (FM-AFM) based on a quartz tuning fork sensor to elucidate the structure of interface between 1-butyl-3-methylimidazolium hexafluorophosphate (BMI-PF6) IL and highly ordered pyrolytic graphite (HOPG) surface. It was observed that this IL form solvation layers at their interface, with ∼0.5-0.57 nm thickness of each layer. We have compared our experimental results with previously reported results from molecular dynamics simulation study, and combination of classical molecular dynamics and density functional theory calculations in order to understand the IL/HOPG interface.

Theoretical investigation on the interaction between RhIII octaethylporphyrin and a graphite basal surface: a comparison study of DFT, DFT-D, and AFM

2018 ◽  
Vol 20 (30) ◽  
pp. 20235-20246 ◽  
Author(s):  
Kohei Tada ◽  
Yasushi Maeda ◽  
Hiroyuki Ozaki ◽  
Shingo Tanaka ◽  
Shin-ichi Yamazaki
Keyword(s):  
Density Functional Theory ◽  
Atomic Force Microscopy ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Comparison Study ◽  
Basal Surface ◽  
Functional Theory ◽  
Force Microscopy ◽  
Atomic Force

Using density functional theory based calculations and atomic-force-microscopy observations, we investigated the interaction between [RhIII(OEP)(Cl)] (OEP = octaethylporphyrin) and a graphite basal surface, and the electronic structure of [RhIII(OEP)(Cl)]/graphite.

scholarly journals Diacetylene polymerization on a bulk insulator surface

2017 ◽  
Vol 19 (23) ◽  
pp. 15172-15176 ◽  
Author(s):  
A. Richter ◽  
V. Haapasilta ◽  
C. Venturini ◽  
R. Bechstein ◽  
A. Gourdon ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Atomic Force Microscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Insulator Surface ◽  
Force Microscopy ◽  
Atomic Force ◽  
Microscopy Images

Atomic force microscopy images and density-functional theory calculations elucidate on-surface diacetylene polymerization on the bulk insulator surface of calcite.

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