DFTB based models of gas molecules adsorbed in functionalized carbophenes

Published: 25 August 2023| Version 1 | DOI: 10.17632/bxkbbs2553.1
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Description

Molecular data of functionalized carbophenes, gas molecules, and gas molecules adsorbed by functionalized carbophenes. All data was produced using density functional tight-binding theory. The data is divided into three text files, each containing the data in the edn extensible data format. A fourth file contains an example job script used for creating a DFTB+ input file and running the code on the Mana cluster at the University of Hawaiʻi at Mānoa.

Files

Steps to reproduce

The data was produced using DFTB+ (pre-compiled Version 19.1) as it was run on the Mana high-performance computing cluster. The file example_DFTB_job_script.sh provides the DFTB+ parameters used in computing the results listed in Gas_molecules.txt, Functionalized_carbophenes.txt, and Gas_molecules_in_functionalized_carbophenes.txt. One may use the parameters in example_DFTB_job_script.sh while replacing the molecular structure and lattice vectors with those for one of the systems listed in the text files, to reproduce the results listed.

Institutions

Universidade Estadual Paulista Julio de Mesquita Filho - Campus de Rio Claro, University of Hawai'i at Manoa, University of Ottawa

Categories

Computational Materials Science, Carbon Capture and Storage, Hydrogen Capture, Two-Dimensional Material

Funding

U.S. National Science Foundation

2113011

Licence