The Quantum and Reduced Density Gradient Investigation of Drug Adsorption on the Surface AlN Nanocluster

Since after discovery and synthesis carbon nanotube and other Nano materials, many research have been done to find novel materials for making drug nano carrier [1-2]. In the recent years many theoretical and computational study confirm that the nanotubes, nano plat and nanoculter of various three and five group of table are suitable for making adsorbent and sensor of various hazardous material, environmental pollutions and carrier of drug compound [3-4]. For this aims, in this work we decided to investigate the quantum, thermodynamic and reduced density gradient parameters of adsorption Fluorouracil drug on the surface of AlN Nano cluster at the various configurations. The different considered models are optimized by cam-B3LYP / 6- 31G (p, d) level of theory. From optimized structures the quantum parameters such as gap energy, global hardness, partial density of states, thermodynamic parameters in gas phase and solvent phase, and reduced density gradient plots for all systems are calculated and all results are analyzed at the above level of theory. The calculated results reveal that the adsorption of drug on the surface of nano cluster in the gas phase is more favorable than water phase (see Fig 1). On the other hand the PDOS and RDG results confirm that the density of charge electron is localized on the surface of nanotube. For this means the electrical properties of drug adsorption system is change significantly from original state. This results demonstrate that the AlN Nano cluster can be adsorb of drug and suitable for making carrier of drug in in biological system.