External electric effect on the adsorption of benzene on Mg4O4 cluster: A DFT investigation

External electric effect on the adsorption of benzene on Mg4O4 cluster: A DFT investigation

In this work, the adsorption of benzene on the Mg4O4 cluster was illustrated in the absence and presence of external electric field (EEF) along x-axis by LC-ωPBE model. EEF effect on the adsorption energy values was investigated. Variations in the dipole moment, polarizability as well as structural...

Descripció completa

Dades bibliogràfiques
Autors principals: Maryam Taheri Jam, Reza Ghiasi, Sahar Baniyaghoob
Format: Article
Idioma:English
Publicat: Elsevier 2025-03-01
Col·lecció:Results in Chemistry
Matèries:
Benzene
External electric field
Mg4O4 cluster
Adsorption energy
Polarizability
Accés en línia:http://www.sciencedirect.com/science/article/pii/S2211715625000918

Internet

http://www.sciencedirect.com/science/article/pii/S2211715625000918

Ítems similars