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Porous graphene and graphenylene nanotubes: Electronic structure and strain effects
(2017-12-01)
The unusual and unique mechanical and electronic properties of nanostructured carbon materials make them useful in the construction of nanodevices. We investigate a new class of structures, called porous nanotubes, which ...
Theoretical study of porous surfaces derived from graphene and boron nitride
(Elsevier B.V., 2018-02-01)
Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and porous boron nitride (PBN) single-layer have been studied via periodic density functional theory with a modified B3LYP functional and an ...
Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
(2019-06-15)
Device fabrication often requires materials that are either reliably conducting, reliably semiconducting, or reliably nonconducting. Bilayer graphene (BLG) changes from a superconductor (Cao et al., 2018) to a semiconductor ...
Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes
(2020-11-01)
A comparative study regarding the behavior of graphene, porous graphene and graphenylene monolayers under high energy impact is reported. Our results were obtained using a computational model constructed to perform ...
N-Carbophenes: Two-dimensional covalent organic frameworks derived from linear N-phenylenes
(2019-10-02)
N-Carbophene (carbophene) is a novel class of two-dimensional covalent organic frameworks (2DCOF), based on linear N-phenylenes, that have moderate band gaps and low-mobility bands surrounding the Fermi energy; the simplest ...
A new multifunctional two-dimensional monolayer based on silicon carbide
(2021-11-01)
The family of two-dimensional materials is already a reality in the application of several technological devices. It is the motivation behind the search for unknown 2D structures using computational simulations, which can ...
Covalent adsorption of functional groups on [N]-carbophenes
(2022-02-01)
Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene [1]. 3-carbophene is a member of a novel class of two-dimensional ...
New two-dimensional zinc oxide nanosheets: Properties, stability, and interconversion
(2020-09-15)
For the first time, 2D symmetric hydrogenated zinc oxide (H-gZnO) and inorganic graphenylene-like zinc oxide (IGP-ZnO) nanosheets have been proposed computationally. Both nanosheets show be stable, and they retain the ...
A promising carbon-based nanosheet as a suitable Na-anode material
(Elsevier B.V., 2021-06-01)
The development of new technologies in the search for efficient energy storage systems is combined with the development of materials that are efficient in this type of application, such as carbon-based nanosheets, a promising ...
Inorganic Graphenylene: A Porous Two-Dimensional Material With Tunable Band Gap
(Amer Chemical Soc, 2014-10-16)
By means of ab initio calculations, we investigate the possibility of existence of a boron nitride (BN) porous two-dimensional nanosheet, which is geometrically similar to the carbon allotrope known as biphenylene carbon. ...