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Computer simulation of nanostructured materials


The research area called Nanoscience has developed immensely over the last few years, having received great attention from many different fields such as Physics, Chemistry, Biology and Engineering. One of the reasons for this interest is the fact that these systems can present a completely new behavior when assembled at nanometric sizes. The unique features of nanostructured materials, which are found even in very well understood materials, like Au, are leading to the development of a new scientific branch. This, in tum, requires the establishment of new paradigms, which can only be obtained through experimental and theoretical research. The present proposal has as its main goal the theoretical study of electronic, structural, magnetic, and transport properties of nanostructured materials. We are mainly interested in understanding the properties of these materials, from a fundamental point of view, through computer simulations. Computer simulations here have to be understood from a broad perspective. We plan to use many different methods and techniques, such as: empirical or semi-empirical potentials, ab initio calculations, Molecular Dynamics, Metropolis Monte Carlo, and Kinetic Monte Carlo. Without narrowing too much our interests, we could say that our main objective is the study of nanomateriaIs and quantum confinement, which is at the heart of electronic, optical, and transport phenomena in general. The particular systems and topics that we plan to study are: (i) Metallic nanowires; (ii) Carbon nanotubes; (iii) Quantum-dots inside amorphous materials; (iv) Alternative dielectrics; (v) Atomistic understanding of growth for the Si/Ge system; (vi) Thermodynamical properties of materials; and (vii) Extended defects in semiconductors. (AU)

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