TY - JOUR
T1 - Embedding nano-clusters in siliceous faujasite
AU - Jentys, Andreas
AU - Grimes, Robin W.
PY - 1996/6/21
Y1 - 1996/6/21
N2 - The structure and stability of (CdO)4, (CdS)4, (ZnO)4 and (ZnS)4 cubic clusters in siliceous zeolite Y have been investigated using atomistic simulation methods. We present a general analysis of cluster stability based on a deconvolution, into specific interaction terms, of the energy change due to the incorporation of cluster into the host lattice. Significant distortions of the host lattice and the cubic clusters are required to maximise the cluster-host interaction. These cause significant energy penalties. Conversely, the cluster-cluster interactions can sometimes be favourable. Finally, a lattice in which all sodalite cages are occupied is not predicted to be as thermodynamically stable as one in which alternate cages are occupied.
AB - The structure and stability of (CdO)4, (CdS)4, (ZnO)4 and (ZnS)4 cubic clusters in siliceous zeolite Y have been investigated using atomistic simulation methods. We present a general analysis of cluster stability based on a deconvolution, into specific interaction terms, of the energy change due to the incorporation of cluster into the host lattice. Significant distortions of the host lattice and the cubic clusters are required to maximise the cluster-host interaction. These cause significant energy penalties. Conversely, the cluster-cluster interactions can sometimes be favourable. Finally, a lattice in which all sodalite cages are occupied is not predicted to be as thermodynamically stable as one in which alternate cages are occupied.
UR - http://www.scopus.com/inward/record.url?scp=33748593373&partnerID=8YFLogxK
U2 - 10.1039/ft9969202093
DO - 10.1039/ft9969202093
M3 - Article
AN - SCOPUS:33748593373
SN - 0956-5000
VL - 92
SP - 2093
EP - 2097
JO - Journal of the Chemical Society, Faraday Transactions
JF - Journal of the Chemical Society, Faraday Transactions
IS - 12
ER -