Modelo DFTB para aleaciones Litio-Silicio

Abstract

# DFTB Model for Lithium-Silicon Alloys.

This is a data repository to support the main work "Density Functional Tight-Binding Model for Lithium-Silicon Alloys". Ma. B. Oviedo, F. Fernandez, M. Otero, E. P. M. Lieva, S. A. Paz. J. Phys. Chem. A 2023, 127, 11, 2637-2645. DOI: 10.1021/acs.jpca.3c00075. A preprint of this publication can be found at ChemRxiv, DOI: 10.26434/chemrxiv-2022-5s955.

# Content The crystal/ folder contains the crystal structures used to train the model, according to the procedure described in the main publication. The amorphous/ folder contains the amorphous structures used to validate the model, as explained in the main work. The lisi/ folder contains the .skf files for Li-Li, Li-Si and Si-Si corresponding to the parameter set B, as described in the main publication.