TY - JOUR
T1 - A Dirac molecular orbital study for encapsulated heavy transition metals within ytrium cluster iodides
AU - Arratia-Pérez, Ramiro
AU - Hernández-Acevedo, Lucía
N1 - Funding Information:
This work has been supported by Fondecyt 194-0592. We wish to thank Dr. Carlos Bustos for useful discussions.
PY - 1995/12/15
Y1 - 1995/12/15
N2 - Dirac molecular orbital calculations (DSW-Xα) on the octahedral RuY6I12 2- and OsY6I12 2- clusters are reported. The calculated valence relativistic density of states clearly indicates that spin-orbit interaction is strongly acting on each constituent atom of both clusters, thus broadening the cluster valence bands. The interstitial Ru and Os atoms acquire and provide electrons and orbitals for bonding interactions with the cubooctahedral Y6I12 cage. The calculated charge distributions indicate that these clusters could be formulated as Ru-0.968Y6 +0.458I12 -0.315 and Os-1.028Y6 +0.524I12 -0.343, respectively.
AB - Dirac molecular orbital calculations (DSW-Xα) on the octahedral RuY6I12 2- and OsY6I12 2- clusters are reported. The calculated valence relativistic density of states clearly indicates that spin-orbit interaction is strongly acting on each constituent atom of both clusters, thus broadening the cluster valence bands. The interstitial Ru and Os atoms acquire and provide electrons and orbitals for bonding interactions with the cubooctahedral Y6I12 cage. The calculated charge distributions indicate that these clusters could be formulated as Ru-0.968Y6 +0.458I12 -0.315 and Os-1.028Y6 +0.524I12 -0.343, respectively.
UR - http://www.scopus.com/inward/record.url?scp=4243421361&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(95)01180-8
DO - 10.1016/0009-2614(95)01180-8
M3 - Article
AN - SCOPUS:4243421361
VL - 247
SP - 163
EP - 167
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -