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Structural and charge relaxation of nanoclusters of CdSe of diameter 1-2 nmare studied with first principle calculations. The relaxations causesignificant distortions of smaller systems of ~ 1 nm in diameter and have veryminimal effect on the larger systems of ~ 2 nm in diameter. The Cd atoms arepulled in while the Se atoms are pulled out, which results in the flattening ofCd-terminated surface and retention of a zig-zag surface for Se-terminatedsurface. The surfaces terminated with both Cd and Se result in significantgeometrical distortion resulting in charge concentrations at the distortedsites. The associated dipole and quadrupole moments are a function of thedistortion or unequal distribution of Cd and Se. The HOMO and HOMO-1 orbitalsare located on or near the distortions. Based on the tetrahedral coordinationand robustness of the core structure to surface relaxation, the approx. 2 nmdiameter NC is the best candidate for building macroscopic structures from NCs.

First principles calculations of Structure and electrostatic properties of non ligated CdSe nanoclusters