Density functional tight-binding derived data of gas capture in functionalized carbophenes
Chad E. Junkermeier,
Jedediah Kobebel,
Kat Lavarez,
R. Martin Adra,
Jirui Yang,
Valeria Aparicio Diaz,
Ricardo Paupitz,
George Psofogiannaki
Affiliations
Chad E. Junkermeier
Department of Physics and Astronomy, University of Hawai`i at Mānoa, Honolulu HI 96822, USA; Science, Technology, Engineering, and Mathematics Department, University of Hawai`i Maui College, Kahului HI 96732, USA; Corresponding author.
Jedediah Kobebel
Science, Technology, Engineering, and Mathematics Department, University of Hawai`i Maui College, Kahului HI 96732, USA
Kat Lavarez
Department of Physics and Astronomy, University of Hawai`i at Mānoa, Honolulu HI 96822, USA
R. Martin Adra
Department of Physics and Astronomy, University of Hawai`i at Mānoa, Honolulu HI 96822, USA
Jirui Yang
Department of Physics and Astronomy, University of Hawai`i at Mānoa, Honolulu HI 96822, USA
Valeria Aparicio Diaz
Department of Physics and Astronomy, University of Hawai`i at Mānoa, Honolulu HI 96822, USA
Ricardo Paupitz
Departamento de Física, Universidade Estadual Paulista, UNESP, 13506-900, Rio Claro, SP, Brazil
George Psofogiannaki
Department of Chemical and Biological Engineering, University of Ottawa, Ottawa, Ontario, Canada
The presented data relates to the investigation of the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) within pristine and functionalized carbophene pores. The carbophenes were functionalized with one of the groups carboxyl (COOH), amine (NH2), nitro (NO2), hydroxyl (OH), or an amide (CONH2, NHCOOH, and N(COOH)2) groups. The systems were optimized using the density functional tight-binding theory code DFTB+ (pre-compiled Version 19.1) with the matsci Slater-Koster files on the Mana high performance computing cluster at the University of Hawaiʻi at Mānoa. The dataset consists of the molecular geometries, lattice vectors, and the total energies for each specific system. One possible use of the data is for training or validating force fields for running molecular dynamics simulations.