Two-dimensional C36 fullerene network; An isotropic, auxetic semiconductor with low thermal conductivity and remarkable stiffness

Published: 26 August 2022| Version 1 | DOI: 10.17632/8g2bsgbyd8.1
Contributor:
Bohayra Mortazavi

Description

Data for our manuscript: Energy minimized structures in VASP POSCAR, for the single-layer and bulk find: “POSCAR-SL” and “POSCAR-Bulk”, respectively. Complete AIMD training datasets for MTP, find: “training-data.cfg” Fitted MTP for the evaluation of mechanical, phonon dispersion and thermal conductivity, find: “p.mtp” LAMMPS input file, find: “LAMMPS-input” AIMD results for the thermal stability at 100, 1500 and 2000 K, find: “AIMD.zip” Videos related to the uniaxial deformation at various temperatures, T, find: “Deformation-TK.mp4” NPT relation of a loaded network after the tensile strength point, find: “Relaxation-500K.mp4”

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Institutions

Leibniz Universitat Hannover

Categories

Molecular Mechanics with Molecular Dynamics

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