Doping effect of hydrogen on Al-3 cluster

作者：Li Z J; Li J H

来源：Solid State Communications, 2009, 149(9-10): 375-378.

DOI：10.1016/j.ssc.2008.12.031

• Nanostructures
• Metals
• Disordered systems
• Electronic states

The doping effect of hydrogen atoms on geometric and electronic properties of small aluminum cluster, Al-3, where deviation from the jellium model may occur, is investigated from a first-principle method. It is found that the most favorable sites for H atoms to be bound to Al atoms depend on amount of H atoms. For each cluster, Al-H bond lengths have the smallest values when the H atoms are on the top sites and have the largest values when the H atoms are on face sites, while those corresponding to bridge-site H atoms are of medium value. The doping of H increases the binding energy of the Al-3 cluster. Al3H3 and Al3H5 are found to have much lower electron affinities, higher ionization potentials and significantly larger HOMO-LUMO gaps than their neighbors, which are typical characteristics of magic clusters. The high stabilities of the Al3H3 and Al3H5 suggest that they may have a good potential applications in cluster-assembled materials.

• 出版日期2009-3