Endohedrally palladium doped Si-60-ZINDO/1 treatment

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Turker L.

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

• Publication Type: Article / Article
• Volume: 546
• Publication Date: 2001
• Doi Number: 10.1016/s0166-1280(01)00429-8
• Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.45-49
• Middle East Technical University Affiliated: No

Abstract

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.