Structure Stability and Growth Strategies of the (MgO)n (n=1-13) Clusters

DOI

10.2991/ame-16.2016.34How to use a DOI?

Keywords

MgO cluster, Stability, Growth strategies, Density functional theory

Abstract

The thermal decomposition process of magnesite significantly affects the catalytic activity of MgO. The structure, stability and growth strategies of the (MgO)n (n = 1-13) clusters were investigated by density functional theory. From reaction energy it can be seen that the contributions of the small clusters to grow are larger at lower temperature. By analyzing the differences in Gibbs free energy between MgO crystal and (MgO)n clusters, it can be seen that at the initial decomposition temperature of magnesite (about 700K), the (MgO)n clusters with linear or distorted cubic structures become more stable than the hexagon ring structures, even the hybrid structures are more stable than the cage structures.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Download article (PDF)

TY  - CONF
AU  - Zhen Zhao
AU  - Di Wang
AU  - Qi Di
AU  - Zhi Li
PY  - 2016/06
DA  - 2016/06
TI  - Structure Stability and Growth Strategies of the (MgO)n (n=1-13) Clusters
BT  - Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)
PB  - Atlantis Press
SP  - 202
EP  - 207
SN  - 2352-5401
UR  - https://doi.org/10.2991/ame-16.2016.34
DO  - 10.2991/ame-16.2016.34
ID  - Zhao2016/06
ER  -