Structure and dynamics of nanoparticles and nanostructured materials

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One of the most important goals of nanotechnology is the development of new functional materials. Such nanomaterials, which contain structures that are smaller than 100 nm, can have unique properties which are not found in materials with coarser structures. Nanomaterials have numerous applications in science, medicine, and industry. This proposal focuses on computer-based calculations of the dynamical properties of nanomaterials. The vibrational properties, i.e. the ways atoms can move inside a material, determine many other physical properties including electrical resistance, heat capacity, thermal expansion and chemical reactivity. A thorough understanding of the vibrational properties is therefore an important key to the development of new materials with specific, custom-tailored properties. The research described in this proposal uses computer simulations to calculate the properties of the nanoparticles and multilayers. Computer simulations are an important tool for the investigation of nanomaterials since they make it possible to study possible candidate materials before they are actually synthesized in a laboratory. In addition to this, computer simulations can give insight into processes on the atomic level which cannot be observed with experimental methods. The objective of this proposal is to obtain a fundamental understanding of the vibrational properties of heterogeneous nanostructures made from a wide range of materials. The outcomes of this research program provides help for the development of novel nanomaterials and nanodevices. Particular applications include improvements of the design of acoustical filters for radio frequency microelectromechanical system (RF MEMS) and the thermal design of nanodevices.