Affordable Access

Publisher Website

Metal–ligand bonding and rutile- versus CdI2-type structural preference in platinum dioxide and titanium dioxide

Authors
Journal
Journal of Solid State Chemistry
0022-4596
Publisher
Elsevier
Publication Date
Volume
175
Issue
2
Identifiers
DOI: 10.1016/s0022-4596(03)00323-2

Abstract

Abstract First principles electronic structure calculations were carried out to determine the relative stabilities of the rutile- and CdI 2-type structures of platinum dioxide (PtO 2) and titanium dioxide (TiO 2). The orbital interactions between the transition metal d- and oxygen p-orbitals were analyzed to gain insight into why PtO 2 has both the rutile- and CdI 2-type structures, but TiO 2 has only the rutile-type structure. The cause for the large difference in the c/ a ratios of the CdI 2-type structures of TiO 2 and PtO 2 was examined.

There are no comments yet on this publication. Be the first to share your thoughts.