VPW: Molecular Dynamic of Charged Covalent Clusters (Condensed Matter Theory)

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This research project involves a series of computer simulations using molecular dynamics to study the properties of charged covalent clusters containing up to several tens of atoms. Dr. Blaisten-Barojas will add the best pair potential for the charged dimers Si +2, Ge +2 to the Stillinger-Weber potential, to incorporate polarization effects, and to study the equilibrium geometries, fragmentation pattern, equation of state, and coordination number as a function of temperature. The results should provide insight into the evolution of cluster properties towards bulk properties. Parallel to the study of semiconductor clusters, she will undertake a study of doubly charged negative clusters and provide a model that could account for the experimentally observed enhancement of the magnetic coercivity and conductivity of iron particles implanted in insulators. Interactive activities include organizing a symposium on the Physics and Chemistry of Clusters, and a mini-symposium between the graduate students of the Physics and Chemistry Departments. In addition, Dr. Blaisten-Barojas will teach a graduate course during the spring and fall semesters. She will also coordinate a series of talks to be given by the female graduate students in the local high schools. This project furthers VPW program objectives which are (1) to provide opportunities for women to advance their careers in engineering and in the disciplines of science supported by NSF and (2) to encourage women to pursue careers in science and engineering by providing greater visibility for women scientists and engineers employed in industry, government, and academic institutions. By encouraging the participation of women in science, it is a valuable investment in the Nation's future scientific vitality.