A DIRAC MOLECULAR-ORBITAL STUDY FOR ENCAPSULATED HEAVY TRANSITION-METALS WITHIN YTRIUM CLUSTER IODIDES

Authors
ARRATIAPEREZ R HERNANDEZACEVEDO L
Citation
R. Arratiaperez et L. Hernandezacevedo, A DIRAC MOLECULAR-ORBITAL STUDY FOR ENCAPSULATED HEAVY TRANSITION-METALS WITHIN YTRIUM CLUSTER IODIDES, Chemical physics letters, 247(1-2), 1995, pp. 163-167
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
247
Issue
1-2
Year of publication
1995
Pages
163 - 167
Database
ISI
SICI code
0009-2614(1995)247:1-2<163:ADMSFE>2.0.ZU;2-M
Abstract
Dirac molecular orbital calculations (DSW-X alpha) on the octahedral R uY6I122- and OsY6I122- clusters are reported. The calculated valence r elativistic density of states clearly indicates that spin-orbit intera ction is strongly acting on each constituent atom of both clusters, th us broadening the cluster valence bands. The interstitial Ru and Os at oms acquire and provide electrons and orbitals for bonding interaction s with the cubooctahedral Y6I12 cage. The calculated charge distributi ons indicate that these clusters could be formulated as RU(-0.968)Y(6) (+0.458)I(12)(-0.315) and (OsY6I12-0.343)-Y--1.028-I-+0.524, respectiv ely.