Abstract
We present results of the electronic structure and stability of some forty valence electron icosahedral X (X=B, Al, Ga, C, Si, Ge, Ti, and As) clusters within the local spin density functional theory. It is shown that the stability of the cluster can be substantially enhanced by proper doping. For neutral clusters, substitution of C at the center of the icosahedron leads to the largest gain in energy. However, is the most strongly bound in this family. These results are in agreement with the recent experiments which also find to be highly abundant.
- Received 14 October 1992
DOI:https://doi.org/10.1103/PhysRevLett.70.2078
©1993 American Physical Society