Atomistic Multiscale Simulation of Nanostructured Materials for Photonic Applications

Nanotechnology is a new, just incipient field of science and engineering, in which substances are controlled at an atomic or molecular level. Because new substances with a prescribed atomic and molecular structure are created in nanotechnologies by means of controlled manipulation with atoms and molecules, the use of multiscale atomistic simulation methods is of fundamental necessity. Hierarchically constructed nanostructured materials, in which the structure of a lower level of scale is built into the structure of a higher level of scale, attract particular interest. The development of nanostructured materials for optical chemical gas sensors is an example of this application. The functionality of such a material is provided by a photoactive molecule (indicator molecule, IM) such that it strongly changes its optical response (mostly, luminescence) upon interaction with a target molecule (detected or analyte molecule, AM). IM represents the lowest level of the hierarchy and is built into a local structure forming a receptor center (RC), which in its turn is built into a nanoparticle (NP). An NP may bear many RCs. Finally, nanoparticles are assembled into a layer or a multilayered structure (nanoparticle assembly, NPA), which may have regular ordering, forming a photonic lattice.