Today, one of the most widely used fields in computational science is its application in the fields of molecular sciences and nanotechnology. Using these sciences in the field of Nanotechnology, one can even examine an atom in complex molecular systems. In this thesis, the computational sciences have been trying to study the effect of different levels of gold and silver, as well as gold nano-clusters with atomic number 2 to 13, on the strength of the halogenated bond between the two molecules of 4-bromopyridine and ammonia ( ), And 4-chloropyridine and ammonia ( ). In this endeavor, we have tried to use computational sciences to study the effect of different levels of gold and silver, as well as gold Nanoclusters with the number of atoms 2 to 13, on the strength of the halogenated bond between the two molecules of 4-bromopyridine and ammonia ( ) , And 4-chloropyridine and ammonia ( ). Subsequently, using the quantum theory of atoms in molecules (QTAIM) and parameters such as electron density (?) and Laplacian of electron density ( ?), which results from this theory, we investigate the nature of the halogen bond formed in presence and absence Gold Nanoclusters were studied and the effect of gold Nanocluster on the changes in the values of these parameters was also evaluated. Also, to investigate the effect of gold nanoclusters on the strength of the halogen bond, the electrostatic parameters such as atomic charge and multipolar moments in presence and absence of gold Nanoclusters on halogen atom were used in this thesis. The results obtained from these studies showed that the presence of gold and silver levels as well as gold nano clusters in the vicinity of the halogenated transducer complexes in this thesis (4-bromopyridine and ammonia and 4-chloropyridine and ammonia ) in all cases does not increase the strength of the halogen bond in comparison to the state of the surfaces and the gold nanoscale. This increase in bond strength is due to a reduction in the length of the halogen bond and an increase in the binding energy between the halogen atoms and the nitrogen atom of the ammonia molecule. By investigated the parameters obtained from the quantum theory of atoms in molecule, it was determinated that the electron density values and also the Laplacian of electron density in the presence of gold nano-cluster than absence of gold nanoclusters In the vicinity of a complex of halogenated bonds, larger values But they remain in the same range as non-covalent interactions. Finally, it was determined that the effect of gold nano-clusters, which increases the strength of the halogen bond, is actually on the charge of the halogen atom, so that,gold nano-clusters by positively charge on the halogen atom, it strengthens the halogen bond.