https://doi.org/10.1140/epjd/e2014-50186-3
Regular Article
The binding of CO molecule with small Wn(n = 2−9) clusters: a DFT investigation
1 College of Sciences, Sichuan Agricultural University, Ya’an
625014, P.R. China
2
College of Physical Science and Technology, Sichuan University,
Chengdu
610064, P.R.
China
a
e-mail: sunxy@sicau.edu.cn
Received:
6
March
2014
Received in final form:
10
May
2014
Published online:
7
August
2014
The hybrid DFT functional has been utilized to investigate CO adsorption on small Wn(n = 2−9) clusters. The reactivity-selectivity descriptor Δf(r) is proved to be an appropriate tool for predicting the local adsorption site. Our results indicate that the binding of CO to tungsten cluster prefers terminal adsorption mode except for W3 trimer. The Wiberg bond index can predict the interaction between W atoms and CO molecule to a good accuracy using a linear fit. The dependency on number of adsorbate and charge state of host clusters is also investigated. The high CO coverage seriously weakens the W-CO interaction. The anion cluster reveals the stronger interaction with CO molecule than cation and neutral ones. Moreover, the interesting coverage-dependence is revealed for anion cluster.
Key words: Clusters and Nanostructures
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2014