Location
University of Nevada, Las Vegas
Start Date
3-8-2010 9:00 AM
End Date
3-8-2010 12:00 PM
Description
Electronic, magnetic, and chemical properties of Fe nanoparticles are of particular interest for materials science, engineering, and metallurgical applications, including biomedical applications (e.g., medical imaging, cancer treatment, etc.). In this study, we search for the most stable geometries of the Fe clusters, Fen, up to n=8. Binding energies, magnetic moments, bond lengths, bond angles, and charge densities of clusters are computed and compared to the available experimental data. The various cluster isomers were examined energetically. We found that, in general, higher dimensional geometries are more stable than lower dimensions (i.e., 1-dimension or 2-dimension). Calculations for the Fe dimer yield a bond length of 1.98 angstroms, which appears to agree with experimental values (1.87 angstroms [1]). The most stable Fe trimer is an isosceles triangle. The stable geometry for n=4 is a tetrahedron. For Fe5 and Fe6, the stable geometries are trigonal bipyramidal and octahedral, respectively. The average magnetic moment per atom is 2.5-3.0 Bohr magnetons; this result is in agreement with previous theoretical results. Potential future work includes studies of Fe clusters with n>8, IR vibrational spectra calculations, and studies of Fe clusters encapsulated by C60 fullerene nanocontainers.
Keywords
Iron – Properties; Nanoparticles
Disciplines
Biological and Chemical Physics | Physical Sciences and Mathematics
Language
English
Structural and magnetic properties of Iron clusters
University of Nevada, Las Vegas
Electronic, magnetic, and chemical properties of Fe nanoparticles are of particular interest for materials science, engineering, and metallurgical applications, including biomedical applications (e.g., medical imaging, cancer treatment, etc.). In this study, we search for the most stable geometries of the Fe clusters, Fen, up to n=8. Binding energies, magnetic moments, bond lengths, bond angles, and charge densities of clusters are computed and compared to the available experimental data. The various cluster isomers were examined energetically. We found that, in general, higher dimensional geometries are more stable than lower dimensions (i.e., 1-dimension or 2-dimension). Calculations for the Fe dimer yield a bond length of 1.98 angstroms, which appears to agree with experimental values (1.87 angstroms [1]). The most stable Fe trimer is an isosceles triangle. The stable geometry for n=4 is a tetrahedron. For Fe5 and Fe6, the stable geometries are trigonal bipyramidal and octahedral, respectively. The average magnetic moment per atom is 2.5-3.0 Bohr magnetons; this result is in agreement with previous theoretical results. Potential future work includes studies of Fe clusters with n>8, IR vibrational spectra calculations, and studies of Fe clusters encapsulated by C60 fullerene nanocontainers.
Comments
Poster research sponsored by Department and Grant Supported Students