Structure and dynamics of nanoparticles and nanostructured materials

纳米技术最重要的目标之一是开发新型功能材料。这种纳米材料含有小于100 nm的结构，可以具有在具有较粗结构的材料中没有发现的独特性质。纳米材料在科学、医学和工业中有许多应用。 该提案侧重于基于计算机的纳米材料动力学特性计算。振动特性，即原子在材料内部移动的方式，决定了许多其他物理特性，包括电阻，热容，热膨胀和化学反应性。因此，对振动特性的透彻理解是开发具有特定定制特性的新材料的重要关键。 该提案中描述的研究使用计算机模拟来计算纳米颗粒和多层膜的特性。计算机模拟是研究纳米材料的一个重要工具，因为它们使得在实验室中实际合成之前研究可能的候选材料成为可能。除此之外，计算机模拟可以深入了解原子水平上的过程，这些过程无法用实验方法观察到。 本提案的目的是获得从广泛的材料制成的异质纳米结构的振动特性的基本理解。该研究项目的成果为新型纳米材料和纳米器件的开发提供了帮助。特别的应用包括射频微机电系统（RF MEMS）的声学滤波器的设计和纳米器件的热设计的改进。

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.