@article{guo2014theoretical,
  title = {Theoretical Investigation of the Hydrogenated Aluminum Cobalt Clusters},
  author = {Ling Guo},
  year = 2014,
  url = {https://ibimapublishing.com/articles/NANO/2014/850303/},
  journal = {Journal of Research in Nanotechnology},
  volume = 2014 (2014),
  pages = 14,
  doi = 10.5171/2014.850303,
  abstract = {The chemisorptions of hydrogen on aluminum cobalt clusters are studied with density functional theory. The on-top site is identified to be the most favorable chemisorptions site for hydrogen, and the Al-top sites are the preferred one in the most cases for one hydrogen adsorption in AlnCo except for AlnCo (n=1, 4, 6, and 11) clusters. Top on the neighboring or opposition Al and Al atoms ground-state structures are found for two hydrogen adsorption on AlnCo. The Al-Co, Al-H and Co-H bond lengths evolve very slowly with cluster size; and there is a slight increase in the mean Al-Co bond lengths after H adsorption on the AlCo clusters. In addition, the nearly constant value for Co-H and Al-H bond lengths on different clusters suggests their similar nature of bonding of H. In general, the binding energy of H and 2H are both found to decrease with a decrease in the cluster size. The large binding energies of the hydrogen and the large HOMO-LUMO gaps for Al3CoH, Al15CoH and Al14CoH2 make these species behaving like magic clusters. Their stability is further suggesting by the fragmentation energies. },
  keywords = {Hydrogenated aluminum cobalt cluster; electronic properties; Density functional theory.},
  note = Article ID: 850303
}