Ultralow-density nanocage-based metal-oxide polymorphs.
For two important metal oxides (MO, M=Mg, Zn) we predict, via accurate electronic structure calculations, that new low-density nanoporous crystalline phases may be accessible via the coalescence of nanocluster building blocks. Specifically, we consider the assembly of cagelike (MO)_{12} clusters exhibiting particularly high gas phase stability, leading to new polymorphs with energetic stabilities rivaling (and sometimes higher) than those of known MO polymorphs.
Carrasco
Javier
J
Dept. Química Física & IQTCUB, Universitat de Barcelona, 08028 Barcelona, Spain.
Illas
Francesc
F
Bromley
Stefan T
ST