چكيده
One of the main goals of the multidisciplinary field of nanotechnology is to scale down
electronic devices to the range of nanometers (nm) from the present feature size. This
challenge requires the use of small molecules or clusters to perform as electronic devices.
Molecular switches are a part of the discipline of nanotechnology—making operational
machines of atomic dimensions.It has long been the dream of computational scientists to
predict the properties and behavior of materials by theoretical modeling or computer
simulation from a fundamental, ab initio perspective.
Due to its chemical stability, high conductivity upon doping, and its non-linear optical
properties, polythiophene is among the widely studied conjugated organic polymers,
experimentally and theoretically.
This study started with a set of test calculations upon which B3LYP level of theory and 6-
31G*basis set were found to be the most appropriate methods and basis set for the study of the
structure, charge and spin distributions, electrical characteristics such as electric
polarizabilities and HOMO–LUMO gaps (HLG), and electric dipole moment for our
molecule. Analysis of the results of this study showed that this derivative can be regarded as a
electro-photochromic compound showing a switching function, where two stable forms can be
exchanged by light or electron transfer. This molecule can be used as a nanoswitch in
electronic devices.
