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- W4381618941 endingPage "106463" @default.
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- W4381618941 abstract "The evolutionary structure prediction methodology was used to obtain clusters with the next stoichiometry: (TiO2)n n = 21–25, then they were re-optimized under the DFT framework. In order to establish their possible biological application such as drug delivery based on increasing of dipole moment, these systems are compared in gas phase and aqueous medium, respectively. Their structural, electronic and optical properties were calculated to understand the effect of size, therefore for n = 24 is noted that this satisfies the conditions as “magic number” within this range of analysis. The cores in common of these clusters were identified as seven (Ti7), six (Ti6) and five-fold (Ti5) coordinated titanium atoms for n = 21, and n = 22–24 and n = 25, respectively. The values of binding energy per atom and average bond length do not suffer drastically changes between gas and water phase, as well as high values of dipolar moment on water phase reveal potential biological uses for them." @default.
- W4381618941 created "2023-06-23" @default.
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- W4381618941 date "2023-08-01" @default.
- W4381618941 modified "2023-09-28" @default.
- W4381618941 title "Prediction of new (TiO2)n n = 21–25 clusters by means of GA plus DFT calculations: A possible biological application" @default.
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- W4381618941 doi "https://doi.org/10.1016/j.mtcomm.2023.106463" @default.
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