Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters.

International audienceSize in combination with low symmetry makes theoretical studies of the properties of clusters a challenge. This is in particular the case when the studies also shall identify the structures of the lowest total energy. We discuss here various methods for calculating the structural, energetic, and electronic properties of nanoparticles, emphasizing that the computational method always should be chosen carefully according to the scientific questions that shall be addressed. Therefore, different approximate methods for calculating the total energy of a given structure are discussed, including the embedded-atom method and a parameterized density-functional method. Moreover, different approaches for choosing/determining the structures are presented, including an Aufbau/Abbau method and genetic algorithms. In order to illustrate the approaches we present results from calculations on metallic and semiconducting nanoparticles as well as on nanostructured HAlO