Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

MT Rad and M Foroutan, LANGMUIR, 39, 8279-8296 (2023).

DOI: 10.1021/acs.langmuir.3c00750

Graphene and its allotropes have attracted attentiondue to theirspecial electronic, mechanical, and thermal properties. Numerous studiesinvestigate their wetting behavior. Tetrahexcarbon (THC) is a newcarbon allotrope and is obtained from pentagraphene. This research,examines THC's wettability properties using reactive moleculardynamics (MD) and density functional theory (DFT) simulations. Theresults of molecular dynamics simulation reveal that THC is a hydrophobicsubstrate with a contact angle of 113.4 degrees +/- 2.8 degrees. Usingmolecular dynamics, this research also evaluates quantities such ascontact diameter, dipole moment, and density profile of water droplet.In addition, hydrogen and oxygen atoms' distribution functions,hydrogen bonds, path of the droplet's center of mass, and potentialenergy surface are presented. According to the simulation results,the droplet's structure on THC is slightly layered. Also, thewater molecules' orientations in the interface are such thatthey do not allow the hydrogen bonds to form between water moleculesand the THC substrate. The results of MD show that there are two differentbehavioral patterns for the hydrogen bonds between and within thewater droplet's layers. Furthermore, this research utilizesDFT and AIMD in order to show how a water molecule interacts withTHC. DFT exhibits that the water molecule's hydrogen atomsare toward the substrate. But an opposite configuration happens inthe droplet-THC interface. The results of the atoms-in-molecules(AIM) theory indicate that there is a weak interaction between thewater molecules and the THC substrate. The thermochemical resultsreveal that water molecules' adsorption is within the rangeof physical adsorption. Finally, NBO analysis shows that the THC'scarbon atoms have a permanent partial charge. These results confirmthat the THC is a hydrophobic material.

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