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Session F32 - General Postdeadline Poster Session.
POSTER session, Tuesday morning, March 18
Exhibit Hall, Conv. Center

[F32.15] Ab initio electronic structure calculations of silicon cluster growth : From an icosahedral a single cage Si_12 cluster to double cage silicon clusters

Takatosi Nagano (School of Science and Engineering, Meiji university), Kazuo Tumuraya, Haruki Eguhi, Kenji Nagamine (School of science and engineering, Meiji university)

Crystals that have silicon clusters as lattice points can be expected to be new artificial materials as a superconductor and a new type of photoemission elements. It has been found that the cocosahedral Si_13 cluster is most stable among the fcc, hcp, and Icosahedral clusters. Growth process of large clusters remains unknown. We focus on cluster growth from single cage structure to double cage structure using absorbed atoms on the top atom sites and the hollow sites. We report their electronic structures and the structural differences within symmetry conserving condition of the clusters. We use the first principle norm conserving pseudopotential using a planewave basis set and a supercell approximation.

Part F of program listing