TH-graphyne: a new porous bidimensional carbon allotrope

K. A. L. Lima; Rodrigo A. F. Alves; Daniel A. da Silva; Fábio Lúcio Lópes de Mendonça; Marcelo Lopes Pereira; Luiz Antônio Ribeiro

doi:10.1039/d4cp02923b

JOURNAL ARTICLE

TH-graphyne: a new porous bidimensional carbon allotrope

K. A. L. Lima Rodrigo A. F. Alves Daniel A. da Silva Fábio Lúcio Lópes de Mendonça Marcelo Lopes Pereira Luiz Antônio Ribeiro

Year: 2024 Journal: Physical Chemistry Chemical Physics Vol: 27 (17)Pages: 8684-8691 Publisher: Royal Society of Chemistry

DOI: 10.1039/d4cp02923b

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Abstract

TH-GY is a new carbon allotrope with metallic behavior. It was studied via DFT and classical MD from a force field obtained with machine learning.

Keywords:

Graphyne Materials science Carbon fibers Porosity Field (mathematics) Force field (fiction) Nanotechnology Chemical physics Chemistry Computer science Composite material Artificial intelligence Mathematics Graphene

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Graphene research and applications

Physical Sciences → Materials Science → Materials Chemistry

Supercapacitor Materials and Fabrication

Physical Sciences → Materials Science → Electronic, Optical and Magnetic Materials

Nanopore and Nanochannel Transport Studies

Physical Sciences → Engineering → Biomedical Engineering

TH-graphyne: a new porous bidimensional carbon allotrope

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