Computational Studies of Auto-Active van der Waals Interaction Molecules on Ultra-Thin Black-Phosphorus Film

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Using the van der Waals density functional theory, we studied the binding peculiarities of favipiravir (FP) and ebselen (EB) molecules on a monolayer of black phosphorene (BP). We systematically examined the interaction characteristics and thermodynamic properties in a vacuum and a continuum, solvent interface for active drug therapy. These results illustrate that the hybrid molecules are enabled functionalized two-dimensional (2D) complex systems with a vigorous thermostability. We demonstrate in this study that these molecules remain flat on the monolayer BP system and phosphorus atoms are intact. It is inferred that the hybrid FP+EB molecules show larger adsorption energy due to the van der Waals forces and planar electrostatic interactions. The changes in Gibbs free energy at different surface charge fluctuations and temperatures imply that the FP and EB are allowed to adsorb from the gas phase onto the 2D film at high temperatures. Thereby, the results unveiled beneficial inhibitor molecules on two dimensional BP nanocarriers, potentially introducing a modern strategy to enhance the development of advanced materials, biotechnology, and nanomedicine.
Original languageEnglish (US)
Pages (from-to)681
Issue number2
StatePublished - Jan 9 2023

Bibliographical note

KAUST Repository Item: Exported on 2023-01-13
Acknowledged KAUST grant number(s): FCC/1/1976–09–01
Acknowledgements: The authors were supported by King Abdullah University of Science and Technology (KAUST) through Award No. FCC/1/1976–09–01 from the Office of Sponsored Research (OSR). For computer time, this research used the HPC resources of the Supercomputing Laboratory at KAUST.

ASJC Scopus subject areas

  • Organic Chemistry


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