جۆری توێژینه‌وه‌: Original Article

نوسه‌ر

Department of Physics, College of Science, University of Al-Mustansiriyah, Baghdad, Iraq.

پوخته‌

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).

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