DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn)

Based on density functional theory, the adsorption behavior of 5-fluorouracil (5-Fu) on B40 and its derivatives has been explored. It was observed that 5-Fu prefers to combine with the corner boron atom of the B40 cage via one of its oxygen atoms, forming a strong polar covalent B–O bond. The adsorp...

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Veröffentlicht in:	RSC advances 2021-12, Vol.11 (62), p.39508-39517
Hauptverfasser:	Zhang, Li, Zi-Dan Qi, Ya-Ling, Ye, Xiang-Hui, Li, Jing-Hua, Chen, Wei-Ming, Sun
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Aluminum Boron Chemistry Copper Density functional theory Magnesium Manganese Nanomaterials Oxygen atoms Protonation Side effects Silicon Zinc
Online-Zugang:	Volltext
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