Tunable Interlayer Distance via Adsorption of Cyclic Hydrocarbons in SCSC Mode

2021 ◽  
Vol 21 (4) ◽  
pp. 2255-2262
Author(s):  
Junhee Kim ◽  
Soojin Lee ◽  
Dongwon Kim ◽  
Dongwook Kim ◽  
Ok-Sang Jung
Keyword(s):  
Interlayer Distance ◽  
Cyclic Hydrocarbons

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.

Biaxial strain, electric field and interlayer distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures

2021 ◽  
Vol 23 (10) ◽  
pp. 6171-6181
Author(s):  
Yaoqi Gao ◽  
Baozeng Zhou ◽  
Xiaocha Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electric Field ◽  
Van Der Waals ◽  
Interlayer Distance ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Van Der Waals Heterostructures

It is found that the biaxial strain, electric field and interlayer distance can effectively modulate the electronic structure and magnetic properties of two-dimensional van der Waals heterostructures.

Hydrogenation of Unsaturated Six-Membered Cyclic Hydrocarbons Studied by the Parahydrogen-Induced Polarization Technique

2016 ◽  
Vol 120 (25) ◽  
pp. 13541-13548 ◽  
Author(s):  
Dudari B. Burueva ◽  
Oleg G. Salnikov ◽  
Kirill V. Kovtunov ◽  
Alexey S. Romanov ◽  
Larisa M. Kovtunova ◽  
...  
Keyword(s):  
Induced Polarization ◽  
Cyclic Hydrocarbons ◽  
Polarization Technique

The adsorption of cyclic hydrocarbons on Ru(001)

1983 ◽  
Vol 130 (1) ◽  
pp. A271
Author(s):  
F.M. Hoffmann ◽  
T.E. Felter ◽  
P.A. Thiel ◽  
W.H. Weinberg
Keyword(s):  
Cyclic Hydrocarbons

Transformation of cyclic hydrocarbons on H, Ca, and La forms of zeolites

1982 ◽  
Vol 31 (10) ◽  
pp. 2017-2021
Author(s):  
V. V. Kharlamov ◽  
T. S. Starostina ◽  
Kh. M. Minachev
Keyword(s):  
Cyclic Hydrocarbons
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