Exploring structural, electronic, thermal and mechanical properties of novel C60-based fullerene two-dimensional networks by first-principles and machine learning

Published: 19 April 2023| Version 1 | DOI: 10.17632/bj967rwhjh.1
Bohayra Mortazavi


Data for the manuscript Lattices.zip folder includes the 2D-Lattices, PC-Lattices and 1D-Lattices folders with the atomic structures in VASP POSCAR format for 2D, Porous-Carbon and 1D C60-based lattices, respectively. Find 1D.jpg, 2D.jpg and PC.jpg for the illustration of atomic structures. Electronic&Phononic.zip folder includes the electronic and phononic properties of every structure. Note that HIGH_SYMMETRY_POINTS for every structure are obtained using the VASPKIT package. ThermalStability.zip folder includes the AIMD results conducted at 1000 K for the analysis of thermal stability of every structure. Training-Data-MTPs.zip folder includes the complete AIMD training datasets (find: “**-AIMD.cfg”), and also the fitted MTPs for the evaluation of mechanical and thermal conductivity of 2D, Porous-Carbon and 1D C60-based lattices (find: “**-p.mtp”).



Leibniz Universitat Hannover


Thermal Conductivity, Electronic Band Structure, Two-Dimensional Material


Deutsche Forschungsgemeinschaft

EXC 2122