Triclosan Adsorption on C60 Nanocage: NBO, Thermodynamic, Structural and Electronic Properties
In this study, DFT, B3LYP/6-311++G(2d,2p) was used for discovering the reactivity properties and doping of triclosan on C60 (ih) in gas and water phases. Chemical structure (dipole momentum), thermodynamic properties (Gibbs free energy, enthalpy, entropy and thermal capacity), electronic parameters...
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| Format: | Article |
| Language: | English |
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Iranian Chemical Society
2022-01-01
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| Series: | Nanochemistry Research |
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| Online Access: | http://www.nanochemres.org/article_150169_b82df40abd41ba7ef201d63caa01a33b.pdf |