Atomistic Modeling of $[\Mathrm{w}_{18}\mathrm{o}_{54}(\text{seo}_{3})_{2}]^{4-}$ Polyoxometalates (POM) Molecules in the Presence of Counter-Cations
2024 IEEE 24th International Conference on Nanotechnology (NANO)（2024）
关键词
Presence Of Molecules,Theoretical Framework,Metal Oxide,Density Functional Theory,Implicit Solvent,Potential Integration,Density Functional Theory Modeling,Continuum Solvation Model,Frontier Orbital Energies,Solvent Effects,Generalized Gradient Approximation,HOMO LUMO Gap,Electronic Transport Properties,Molecular Electronics,Current Case Study
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