Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations

Huang, Jie; Wong, Chee How

doi:10.1016/j.commatsci.2015.02.004

Cited by 7 publications

(3 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The presence of a cavity in GNS allows their use for storage and transportation of hydrogen [65][66][67], for gas sorption, storage and separation [68], as an ion channel [69], nanopumps [65,66] or nanofilters [49,70]. An approach has been developed for highly efficient transformation of 2D graphene oxide sheet into 1D GNS with high specific surface area to utilize as a porous cathode scaffold for encapsulating sulfur with a high loading, and also as a conductive skeleton for assembling MnO2 nanowires into a flexible freestanding hybrid interlayer, both enabling high-rate and long-life Li-S battery [71].…”

Section: Introductionmentioning

confidence: 99%

Graphene nanoribbon winding around carbon nanotube

Savin¹,

Korznikova

Soboleva

2017

Computational Materials Science

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 99%

Graphene nanoribbon winding around carbon nanotube

Savin¹,

Korznikova

Soboleva

2017

Computational Materials Science

View full text Add to dashboard Cite

“…Due to its ignorable out-of-plane rigidity and strong inter-layer van der Waals interactions, graphene is prone to deforming into scrolled and folded configurations [4][5][6][7][8][9], as shown in figure 1. Both scrolled and folded graphene are the different topological structures when compared with the planar graphene [10], and the induced deformations significantly affect the electronic, optical and mechanical properties of graphene [11,12], providing new unique functionalities in nano-electronics [13][14][15], nano-particles channels [16][17][18][19], nanooscillators [20][21][22], nano-actuators [23] and energy storage devices [24].…”

Section: Introductionmentioning

confidence: 99%

Mechanics of the scrolling and folding of graphene

Kang

2018

Nanotechnology

View full text Add to dashboard Cite

The competition between the out-of-plane rigidity and the van der Waals interaction leads to the scrolled and folded structural configurations of graphene. These configuration changes, as compared with the initially planar geometry, significantly affect the electronic, optical and mechanical properties of graphene, promising exciting applications in graphene-nanoelectronics. We propose a finite-deformation theoretical model, in which no presumed assumptions on the geometries of deformed configurations are required. Both the predicted deformed profiles and the critical conditions show great agreements with molecular dynamics simulations results when compared with existing studies with simple geometrical assumptions. Moreover, MD simulations are performed to explore the morphology transitions between different configurations. It is observed that the folded configuration is energetically favorable for a short graphene sheet, while a long graphene sheet tends to scroll. Of particular interest, we observe the morphology transition from a Fermat scroll to the Archimedean scroll for the bi-scrolled graphene. These findings are useful for understanding the stability of graphene and may provide guidance to the design of programmable graphene-nanoelectronics.

show abstract

“…Intelligent DNA nanoflare devices were constructed using DNA strand displacement mechanism by exploring the features of DNA self‐assembly [28]. The prospect of transportation of hydrogen molecule in DNA was also suggested [29]. In case of anthracene metal–molecule–metal junction, ∼77% conductivity has been enhanced by introducing beryllium doping [30].…”

Section: Introductionmentioning

confidence: 99%

First principle approach towards logic design using hydrogen‐doped single‐strand DNA

Roy

Dey

2018

IET nanobiotechnol.

View full text Add to dashboard Cite

Molecular logic gate has been proposed using single-strand DNA (ssDNA) consisting of basic four nucleobases. In this study, density functional theory and non-equilibrium Green's function based first principle approach is applied to investigate the electronic transmission characteristics of ssDNA chain. The heavily hydrogen-doped-ssDNA (H-ssDNA) chain is connected with gold electrode to achieve enhanced quantum-ballistic transmission along 1 1 1 direction. Logic gates OR, Ex-OR, NXOR have been implemented using this analytical model of H-ssDNA device. Enhanced logic properties have been observed for ssDNA after H adsorption due to improved electronic transmission. Dense electron cloud is considered as logic 'high' (1) output in presence of hydrogen molecule and on the contrary sparse cloud indicate logic 'low' (0) in the absence of hydrogen molecule. Device current is significantly increased from 0.2 nA to 2.4 µA (approx.) when ssDNA chain is heavily doped with hydrogen molecule. The current-voltage characteristics confirm the formation of various Boolean logic gate operations.

show abstract

Hydrogen transportation properties in carbon nano-scroll investigated by using molecular dynamics simulations

Cited by 7 publications

References 25 publications

Graphene nanoribbon winding around carbon nanotube

Graphene nanoribbon winding around carbon nanotube

Mechanics of the scrolling and folding of graphene

First principle approach towards logic design using hydrogen‐doped single‐strand DNA

Contact Info

Product

Resources

About