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Structural and electronic properties of nitrogenated holey nanotubes: A density functional theory study

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0 Published in 2018 at "Diamond and Related Materials"

DOI: 10.1016/j.diamond.2018.01.006

Abstract: Abstract The structural and electronic properties of nanotubes based on C2N sheet known as nitrogenated holey graphene are investigated using density functional theory. The cohesive and strain energies, electronic band structures, total and partial density… read more here.

Keywords: nitrogenated holey; density functional; holey nanotubes; structural electronic ... See more keywords

Atomic Adsorption on Nitrogenated Holey Graphene

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0 Published in 2017 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.6b10058

Abstract: Two-dimensional (2D) crystals with C2N stoichiometry have recently been synthesized. This novel material, dubbed nitrogenated holey graphene (NHG), is a semiconductor unlike pristine graphene. For any novel material, it is fundamental to understand the behaviors… read more here.

Keywords: nitrogenated holey; holey graphene; atomic adsorption; graphene ... See more keywords

Ab initio insights on the effect of embedding lanthanide atoms on nitrogenated holey doped graphene (g-C2N)

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1 Published in 2018 at "Journal of Materials Chemistry C"

DOI: 10.1039/c8tc00474a

Abstract: Within the density functional theory formalism with the Hubbard correction (DFT+U) we explore how the structural, electronic and magnetic properties of nitrogenated holey doped graphene (g-C2N) can be tuned through embedding of lanthanide atoms. The… read more here.

Keywords: nitrogenated holey; lanthanide atoms; c2n; doped graphene ... See more keywords

Si-Doped Nitrogenated Holey Graphene (C2N) as a Promising Gas Sensor for O-Containing Volatile Organic Compounds (VOCs) and Ammonia

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1 Published in 2023 at "Crystals"

DOI: 10.3390/cryst13050816

Abstract: Two-dimensional (2D) crystalline materials have been regarded as promising sensor materials due to their large specific surface area, high sensitivity, and low cost. In the present work, based on the density functional theory (DFT) method,… read more here.

Keywords: nitrogenated holey; gas; c2n; doped nitrogenated ... See more keywords

Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation

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1 Published in 2023 at "Molecules"

DOI: 10.3390/molecules28104060

Abstract: The toxicity of transition metals, including copper(II), manganese(II), iron(II), zinc(II), hexavalent chromium, and cobalt(II), at elevated concentrations presents a significant threat to living organisms. Thus, the development of efficient sensors capable of detecting these metals… read more here.

Keywords: nitrogenated holey; copper; holey graphene; transition ... See more keywords