Building nanoparticles using diamondoids structures as a carrier of the drug: Density functional theory study

Abstract

Building nanoparticles of Aluminum phosphide (AlP) have been prepared by Density functional theory method. These particles have been built on the diamondoids structures by raising carbon atoms and put atoms equivalent atomic number. Atomic number for Aluminum is (13) and Phosphorus is (15). It can be used these structures to the drug delivery .Depend on electronic structure and vibration properties of AlP nanocrystal. In order to full investigate, gap energy, electrostatic potential, density of states, tetrahedral angle, dihedral angle, bond length, IR intensity, Raman spectrum. The results show that AlP diamondoids are nano-particles, structural properties as close as possible to those of bulk zincblende structure. The values of the energy gap diamantine is (3.5 eV) with respect to the bulk value (2.5 eV). The green color signifies the neutral electrostatic potential. This means that diamantane insulating material and this helps us in the bonding process with the drug without that interact with any medication is delivery medicine to the affected places. Dihedral and tetrahedral angles in AlP-diamantane near ideal bulk zincblende value of this angle values reflect the stability of diamondoids structures which is useful for our study to get the inert and no harm structures after bonding there with different drugs to use it as drugs carriers. The bond lengths in AlP-diamantane found at 2.38 Å and the experimental value of AlP bulk bond length at 2.293 Å. IR intensity of diamondoids divided into two regions depending on the properties of vibration or the gap separation them and Raman spectrum active. UV Visible spectrum of diamondoids structure the Excitation energy equal to (1.8849 eV), the wave length Absorption is (657.79 nm).

Study of Physical and Electrical Properties of Sandwich Compound as Drug Delivery to Transport Chlorpheniramine Medication Using Density Functional Theory

“…Many investigations have shown that some of the derivatives of ferrocenyl are highly active against a number of diseases, including cancer [18]. One study reported the synthesis and characterization of ferrocene when the sandwich compound bonded with Aciclovir (ACV), using the compound as a drug carrier in the treatment of herpes simplex infections, shingles, and chickenpox [19]. Along with other metallocenes, dibenzene chromium, the organometallic compound with the formula Cr(η 6 -C 6 H 6 ) 2 , has also been studied for its medical applications.…”