Density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic aluminum nitride clusters

作者：Guo Ling^*

来源：International Journal of Quantum Chemistry, 2007, 107(7): 1624-1631.

DOI：10.1002/qua.21303

• aluminum nitride cluster
• density functional theory
• adsorption

CO adsorption on small cationic, neutral, and anionic (AlN)(n) (n = 1-6) clusters has been investigated using density functional theory in the generalized gradient approximation. Among various possible CO adsorption sites, an N on-top (onefold coordinated) site is found to be the most favorable one, irrespective of the charge state of the clusters. The adsorption energies of CO on the anionic (AlN)(n) CO (n = 2-4) clusters are greater than those on the neutral and cationic complexes. The adsorption energies on the cationic and neutral complexes reflect the odd-even oscillations, and the adsorption energies of CO on the cationic (AlN)(n)CO (n = 5, 6) clusters are greater than those on the neutral and anionic complexes. The adsorption energies for the different charge states decrease with increasing cluster size.

• 出版日期2007-6
• 单位山西师范大学