Hence the name density functional theory comes from the use of functional of the electron density. functions of another function which in this case is the spatially dependent electron density. With this theory the properties of a many electron system can be determined by using functional i.e. DFT is a computational quantum mechanical modeling method used in physics, chemistry and material science to investigate the electronic structure (principally the ground state) of many body systems, in particular atoms, molecules and condensed phases. Each of these three lower adamantologues has only one isomer. The smaller diamondoid molecules, with the general chemical formula C 4n+6H 4n+12: adamantane (C 10H 16), diamantane (C 14H 20), and tiramantane (C 18H 24). It is demonstrated that diamondoids are very stable compound. The carbon-carbon framework of diamondoids constitutes the fundamental repeating unit in the diamond lattice structure. Diamondoids have been of great interest in recent years due to their role in nanotechnology, drug-delivery and medicine. This is repeated until the lowest energy geometry is found the procedure calculates the force on each atom by evaluating the gradient (first derivative) of the energy with respect to atomic positions sophisticated algorithms are then used at each step to select a new geometry. The procedure calculates the wave function and the energy at starting geometry and then proceeds to search a new geometry of a lower energy. Materials and Methods Geometry optimization is name for the procedure that attempt to find the configuration of minimum energy of the molecule. The aim of this work is modeling and simulation to the creation and design of nanocrystal material of gallium indium phosphide which can be used for drug carrier to the place of destination in the human body using diamantane structure. For the treatment of human diseases, nasal and pulmonary routes of drug delivery are gaining increasing importance. If the dimensions of nanocrystal are smaller than twice the Bohr radius of the material it is made of, then quantum confinement occurs. The size domain of particles between 10 and 100 nm lies between the size of materials that are extracted from the blood by microtubule filtration in the kidneys, and the sizes that are trapped by the liver, gall bladder, and liver, or that block capillaries in the lungs or other organs to cause emboli.
Nanoparticles are especially adaptable for delivery non – soluble and hydrophobic drugs. The fluoropyrimidine 5-fluorouracil (5-FU) does both. Antimetabolite drugs work by inhibiting essential biosynthetic processes, or by being incorporated into macromolecules, such as DNA and RNA, and inhibiting their normal function. It is on the World Health Organization's List of Essential Medicines, the most important medications needed in a basic health system. It belongs to the family of drugs called the antimetabolites. It is a suicide inhibitor and works through irreversible inhibition of thymidylate synthase. Fluorouracil (5-FU) is medication drug used in cancer treatment. These biopharmaceuticals present challenges to drug delivery scientists because of their unique nature and difficulty in delivery through conventional routes. Recent advances in the field of genomics have accelerated research of biopharmaceuticals, and today a large number of companies are busy developing protein- and peptide-based drugs. Introduction The number of products based on new drug delivery systems has significantly increased in the past few years, and this growth is expected to continue in the near future.