https://doi.org/10.1140/epjp/i2017-11585-6
Regular Article
Structures and electronic properties of CumCon-CO-H2O (m + n = 2 -7) clusters
1
School of Mathematics and Physics, Jiangsu University of Science and Technology, 212003, Zhenjiang, China
2
School of Materials Science and Engineering, Jiangsu University of Science and Technology, 212003, Zhenjiang, China
* e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.
Received:
5
April
2017
Accepted:
2
June
2017
Published online:
24
July
2017
Abstract
The structures and electronic properties of CumCon-CO-H2O( 
-7) clusters have been systematically investigated using density functional theory. The results indicate that the ground-state structures of CumCon-CO-H2O clusters are obtained by adsorbing C atoms of CO and O atoms of H2O on different top sites of stable CumCon clusters. Cu2-CO-H2O, Cu4-CO-H2O, Cu3Co-CO-H2O, Cu4Co-CO-H2O and CuCo4-CO-H2O clusters have relatively stronger thermodynamic stabilities, while Cu2-CO-H2O, Cu4-CO-H2O and Cu6-CO-H2O clusters show stronger chemical stability. H2O molecule doping improves the activation of CO molecules. Mulliken charge and PDOS are also discussed to study the interaction of CO and Cu-Co clusters.
© Società Italiana di Fisica and Springer-Verlag GmbH Germany, 2017
