Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)

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

Authors
Zhen Zhao, Di Wang, Qi Di, Zhi Li
Corresponding Author
Zhen Zhao
Available Online June 2016.
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/).

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Volume Title
Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)
Series
Advances in Engineering Research
Publication Date
June 2016
ISBN
10.2991/ame-16.2016.34
ISSN
2352-5401
DOI
10.2991/ame-16.2016.34How to use a DOI?
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/).

Cite this article

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  -