Endohedrally palladium doped Si-60-ZINDO/1 treatment

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.546, pp.45-49, 2001 (SCI-Expanded) identifier identifier


Endohedrally palladium atom doped Si-60, Pd@Si-60 is compared with Si-60 molecule structurally and quantum chemically by using ZINDO/1 (RHF) type semiempirical approach. The results indicate that donor-acceptor type pi -interaction between the Pd atom and Si-60 cage should occur, thus the dopant atom causes some geometry distortions and affects the molecular orbitals of Si-60. (C) 2001 Elsevier Science B.V. All rights reserved.