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

Building nanoparticles of Aluminum phosphide (AlP) have been prepared byDensity functional theory method. These particles have been built on thediamondoids structures by raising carbon atoms and put atoms equivalent atomicnumber. Atomic number for Aluminum is (13) and Phosphorus is (15). It can beused these structures to the drug delivery .Depend on electronic structure andvibration properties of AlP nanocrystal. In order to full investigate, gap energy,electrostatic potential, density of states, tetrahedral angle, dihedral angle, bondlength, IR intensity, Raman spectrum. The results show that AlP diamondoids arenano-particles, structural properties as close as possible to those of bulkzincblende structure. The values of the energy gap diamantine is (3.5 eV) withrespect to the bulk value (2.5 eV). The green color signifies the neutralelectrostatic potential. This means that diamantane insulating material and thishelps us in the bonding process with the drug without that interact with anymedication is delivery medicine to the affected places. Dihedral and tetrahedralangles in AlP-diamantane near ideal bulk zincblende value of this angle valuesreflect the stability of diamondoids structures which is useful for our study to getthe inert and no harm structures after bonding there with different drugs to use itas drugs carriers. The bond lengths in AlP-diamantane found at 2.38 A and theexperimental value of AlP bulk bond length at 2.293 A. IR intensity ofdiamondoids divided into two regions depending on the properties of vibration orthe gap separation them and Raman spectrum active. UV Visible spectrum ofdiamondoids structure the Excitation energy equal to (1.8849 eV), the wavelength Absorption is (657.79 nm).