Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics

Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics

A novel 2D carbon allotrope, pentagraphyne (PG-yne), was introduced in a recent theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic linkages between sp<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inli...

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Bibliographic Details
Main Authors: José Moreira de Sousa, Wjefferson Henrique da Silva Brandão, Weverson Lucas Aguiar Paula Silva, Luiz Antônio Ribeiro Júnior, Douglas Soares Galvão, Marcelo Lopes Pereira Júnior
Format: Article
Language:English
Published: MDPI AG 2023-11-01
Series:C
Subjects:
molecular dynamics
mechanical properties
thermal properties
ReaxFF
pentagraphynes
Online Access:https://www.mdpi.com/2311-5629/9/4/110

Internet

https://www.mdpi.com/2311-5629/9/4/110

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