Adsorption Properties and Quantum Molecular Descriptors of the Folic Acid Drug Adsorbed onto Zigzag and Armchair Single Walled Carbon Nanotubes: DFT Simulations

作者：Hamedani Shahla; Felegari Zahra

来源：Chinese Journal of Structural Chemistry, 2017, 36(3): 503-510.

DOI：10.14102/j.cnki.0254-5861.2011-1331

• adsorption
• folic acid
• carbon nanotube
• reactivity descriptors
• DFT

The adsorption behavior of folic acid onto (5,0) zigzag and (5,5) armchair carbon nanotube (SWCNT) has been investigated using B3LYP density functional at the 6-31G* level. The adsorption energies, molecular orbital analysis and structural changes at the adsorption site are indicative of covalent adsorption on the zigzag SWCNT surface, while the adsorption is physical on the armchair SWCNT surface. The density of states (DOS) Plot and the quantum molecular descriptors (QMD) are witness to the significant changes in the electronic properties of SWCNT systems after the attachment of adsorbed species to the tube surface. According to the calculated results, the single-walled carbon nanotubes are expected to be a potential efficient adsorbent for the adsorption of folic acid drug and also can be used as a suitable drug delivery vehicle within biological systems.

• 出版日期2017-3-15