Density Functional Theoretical Study of Perfluoropentacene/Noble Metal Interfaces with van der Waals Corrections: Adsorption States and Vacuum Level Shifts

2011 ◽  
Vol 115 (13) ◽  
pp. 5767-5772 ◽  
Author(s):  
Kenji Toyoda ◽  
Ikutaro Hamada ◽  
Kyuho Lee ◽  
Susumu Yanagisawa ◽  
Yoshitada Morikawa
Keyword(s):  
Noble Metal ◽  
Density Functional ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Vacuum Level ◽  
Level Shifts ◽  
Metal Interfaces

First-principles theoretical study of organic/metal interfaces: Vacuum level shifts and interface dipoles

2012 ◽  
Vol 12 ◽  
pp. S2-S9 ◽  
Author(s):  
Yoshitada Morikawa ◽  
Kenji Toyoda ◽  
Ikutaro Hamada ◽  
Susumu Yanagisawa ◽  
Kyuho Lee
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
Organic Metal ◽  
Vacuum Level ◽  
Level Shifts ◽  
Metal Interfaces

Density-functional theoretical study of fluorination effect on organic/metal interfaces

2011 ◽  
Vol 12 (2) ◽  
pp. 295-299 ◽  
Author(s):  
Kenji Toyoda ◽  
Ikutaro Hamada ◽  
Susumu Yanagisawa ◽  
Yoshitada Morikawa
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Organic Metal ◽  
Metal Interfaces

scholarly journals The Interaction of Hydrogen with the van der Waals Crystal γ-InSe

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2526 ◽  
Author(s):  
James Felton ◽  
Elena Blundo ◽  
Sanliang Ling ◽  
Joseph Glover ◽  
Zakhar R. Kudrynskyi ◽  
...  
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Ion Source ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Metal Dichalcogenides ◽  
Experimental And Theoretical Studies

The emergence of the hydrogen economy requires development in the storage, generation and sensing of hydrogen. The indium selenide ( γ -InSe) van der Waals (vdW) crystal shows promise for technologies in all three of these areas. For these applications to be realised, the fundamental interactions of InSe with hydrogen must be understood. Here, we present a comprehensive experimental and theoretical study on the interaction of γ -InSe with hydrogen. It is shown that hydrogenation of γ -InSe by a Kaufman ion source results in a marked quenching of the room temperature photoluminescence signal and a modification of the vibrational modes of γ -InSe, which are modelled by density functional theory simulations. Our experimental and theoretical studies indicate that hydrogen is incorporated into the crystal preferentially in its atomic form. This behaviour is qualitatively different from that observed in other vdW crystals, such as transition metal dichalcogenides, where molecular hydrogen is intercalated in the vdW gaps of the crystal, leading to the formation of “bubbles” for hydrogen storage.

First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

2009 ◽  
Vol 603 (18) ◽  
pp. 2912-2922 ◽  
Author(s):  
Kenji Toyoda ◽  
Yosuke Nakano ◽  
Ikutaro Hamada ◽  
Kyuho Lee ◽  
Susumu Yanagisawa ◽  
...  
Keyword(s):  
Noble Metal ◽  
First Principles ◽  
Metal Surfaces ◽  
Vacuum Level ◽  
First Principles Study ◽  
Level Shifts

The adsorption of alcohols on strained Pt3Ni(111) substrates: a density functional investigation within the D3 van der Waals correction

2018 ◽  
Vol 20 (37) ◽  
pp. 24210-24221 ◽  
Author(s):  
Rafael Costa-Amaral ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Functional Investigation

In this theoretical study, we address the effect of strain and alloying on the adsorption of methanol, ethanol and glycerol on Pt3Ni(111) surfaces.

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Band Gap ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Building Blocks ◽  
Machine Learning Techniques ◽  
Interlayer Distance ◽  
Computational Screening ◽  
Wide Range

Materials constructed from different van der Waals two-dimensional (2D) heterostructures offer a wide range of benefits, but these systems have been little studied because of their experimental and computational complextiy, and because of the very large number of possible combinations of 2D building blocks. The simulation of the interface between two different 2D materials is computationally challenging due to the lattice mismatch problem, which sometimes necessitates the creation of very large simulation cells for performing density-functional theory (DFT) calculations. Here we use a combination of DFT, linear regression and machine learning techniques in order to rapidly determine the interlayer distance between two different 2D heterostructures that are stacked in a bilayer heterostructure, as well as the band gap of the bilayer. Our work provides an excellent proof of concept by quickly and accurately predicting a structural property (the interlayer distance) and an electronic property (the band gap) for a large number of hybrid 2D materials. This work paves the way for rapid computational screening of the vast parameter space of van der Waals heterostructures to identify new hybrid materials with useful and interesting properties.

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