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   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
                   School of Computational Sciences
                           (CSI 898-Sec 001)
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         Atomic clusters - A new source of materials

                          B. K. Rao
 Department of Physics, Virginia Commonwealth University, Richmond, VA


Atomic clusters at the nanoscale dimension have unique properties distinct
from the bulk phase due to their large surface to volume ratio, reduced
coordination, and low dimensionality. Their properties change non-monotonously
before approaching the final bulk values. By fine tuning the one-electron
energy levels of the clusters through size, shape, charge state, and doping
one can enhance desirable properties and suppress undesirable ones to produce
clusters with tailor made sets of characteristics. These may be assembled to
produce novel materials.

Using ab initio molecular orbital theories where the total energies are
calculated using density functional theory, one can provide a fundamental
understanding of these systems. The talk will introduce various aspects of the
atomic clusters and will provide a theoretician's view of what may be
attainable
		Monday , April 28, 2003
                         4:30 pm
                Room 206, Science & Tech. I

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.csi.gmu.edu/lcdm/seminar/schedule.html