Endohedrally palladium doped Si-60-ZINDO/1 treatment

Authors
Turker, L
Citation
L. Turker, Endohedrally palladium doped Si-60-ZINDO/1 treatment, J MOL ST-TH, 546, 2001, pp. 45-49
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
546
Year of publication
2001
Pages
45 - 49
Database
ISI
SICI code
0166-1280(20010716)546:<45:EPDST>2.0.ZU;2-G
Abstract
Endohedrally palladium atom doped Si-60, Pd@Si-60 is compared with Si-60 mo lecule structurally and quantum chemically by using ZINDO/1 (RHF) type semi empirical approach. The results indicate that donor-acceptor type pi -inter action between the Pd atom and Si-60 cage should occur, thus the dopant ato m causes some geometry distortions and affects the molecular orbitals of Si -60. (C) 2001 Elsevier Science B.V. All rights reserved.