scholarly journals Understanding the self-assembly of TCNQ on Cu(111): a combined study based on scanning tunnelling microscopy experiments and density functional theory simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15071-15079 ◽  
Author(s):  
Daniele Stradi ◽  
Bogdana Borca ◽  
Sara Barja ◽  
Manuela Garnica ◽  
Cristina Díaz ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Scanning Tunnelling Microscopy ◽  
The Self ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Deposition Conditions

Two polymorphic structures of TCNQ on Cu(111) can be formed by varying the deposition conditions.

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.

Sub-molecular spectroscopy and temporary molecular charging of Ni-phthalocyanine on graphene with STM

2018 ◽  
Vol 20 (29) ◽  
pp. 19507-19514 ◽  
Author(s):  
Mali Zhao ◽  
Faisal Almarzouqi ◽  
Eric Duverger ◽  
Philippe Sonnet ◽  
Gérald Dujardin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Molecular Spectroscopy ◽  
The Self ◽  
Monolayer Graphene ◽  
Functional Theory ◽  
Scanning Tunnelling ◽  
Tunnelling Microscopy ◽  
Temperature Scanning

In this study, the self-assembled molecular network and electronic properties of Ni-phthalocyanine (NiPc) molecules on monolayer graphene (MLG)/6H-SiC(0001) were studied by room temperature Scanning Tunnelling Microscopy (STM) and Density Functional Theory (DFT) calculations.

scholarly journals Insight into the Self-Assembly of Water-Soluble Perylene Bisimide Derivatives Through a Combined Computational and Experimental Approach

2019 ◽  
Author(s):  
Emily R. Draper ◽  
Liam Wilbraham ◽  
Dave J. Adams ◽  
Matthew Wallace ◽  
Martijn Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Colloidal Stability ◽  
Water Soluble ◽  
The Self ◽  
Functional Theory ◽  
Perylene Bisimide ◽  
Aggregate Growth ◽  
Perylene Bisimides

We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at the imide position with an amino acid. Specifically, we study the likely structure of self-assembled aggregates of the alanine-functionalised perylene bisimide (PBI-A) and the thermodynamics of their formation using density functional theory and predict the UV-vis spectra of such aggregates using time-dependent density functional theory. We compare these predictions to experiments in which we study the evolution of the UV-Vis and NMR spectra and rheology of alkaline PBI-A solutions when gradually decreasing the pH. Based on the combined computational and experimental results, we show that PBI-A self-assembles at all pH values but that aggregates grow in size upon protonation. Gelation is driven not by aggregate growth but reduction of the aggregation surface-charge and a decrease in the colloidal stability of the aggregation with respect to agglomeration.

The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study

2012 ◽  
Vol 41 (37) ◽  
pp. 11361 ◽  
Author(s):  
Zhong-Ling Lang ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Shi-Zheng Wen ◽  
Zhong-Min Su ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
The Self ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Assembly Mechanism

scholarly journals Insight into the Self-Assembly of Water-Soluble Perylene Bisimide Derivatives Through a Combined Computational and Experimental Approach

2019 ◽  
Author(s):  
Emily R. Draper ◽  
Liam Wilbraham ◽  
Dave J. Adams ◽  
Matthew Wallace ◽  
Martijn Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
Colloidal Stability ◽  
Water Soluble ◽  
The Self ◽  
Functional Theory ◽  
Perylene Bisimide ◽  
Aggregate Growth ◽  
Perylene Bisimides

We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at the imide position with an amino acid. Specifically, we study the likely structure of self-assembled aggregates of the alanine-functionalised perylene bisimide (PBI-A) and the thermodynamics of their formation using density functional theory and predict the UV-vis spectra of such aggregates using time-dependent density functional theory. We compare these predictions to experiments in which we study the evolution of the UV-Vis and NMR spectra and rheology of alkaline PBI-A solutions when gradually decreasing the pH. Based on the combined computational and experimental results, we show that PBI-A self-assembles at all pH values but that aggregates grow in size upon protonation. Gelation is driven not by aggregate growth but reduction of the aggregation surface-charge and a decrease in the colloidal stability of the aggregation with respect to agglomeration.

scholarly journals Liquid crystals of hard rectangles on flat and cylindrical manifolds

2018 ◽  
Vol 20 (7) ◽  
pp. 5285-5294 ◽  
Author(s):  
Christoph E. Sitta ◽  
Frank Smallenburg ◽  
Raphael Wittkowski ◽  
Hartmut Löwen
Keyword(s):  
Density Functional Theory ◽  
Liquid Crystals ◽  
Self Assembly ◽  
Density Functional ◽  
The Self ◽  
Functional Theory ◽  
Cylindrical Manifolds

The self-assembly of rectangular particles on flat and curved substrates was investigated using density functional theory and simulations.

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