Structural and Electronic Properties of InGaP Nanocrystal Diamantane Drug Carrier

摘要

Nanotechnology is being applied to improve drug delivery in a number of ways. One of these ways is via built drug carriers. Nanosized particles of drug carriers are optimized for absorption of drugs through inhalation therapy. Modeling and simulation of nanocrystal parameters of the 5-Fluorouracil with indium gallium phosphide in diamantane structure have been performed with Gaussian 09 program. Density functional theory has been used for In₅Ga₂P₇ nanocrystal, 5-Fluorouracil drug. Optimization plus frequency at the ground state level, PBEPBE, 3-21G basis sets has been investigated. The charges for all are equal to zero charges. Molecular orbital theory has been used to find highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies. Total energy, ionization potential and electron affinity have been calculated for In₅Ga₂P₇ nanocrystal with 5-Fluorouracil drug.