Structural, electronic and spectral properties referring to hydrogen storage capacity in binary alloy ScBn (n = 1–12) clusters

摘要: Abstract Based on the DFT calculations within GGA approximation, we have systematically studied ScB n (  = 1–12) clusters and their hydrogen storage properties. The results show that maximal adsorption for H 2 molecules is 7 6H structure with mass fraction about 9.11%. For · m as  = 7 or 9–12, average binding energies between 0.202 0.924 eV are suggestively conducive to storage. In these medium clusters, moderate strength can benefit application of energy owning easily dissociation at room temperature 1 bar pressure. Furthermore, absorption spectrum also investigated from TDDFT calculation. An obvious red-shift spectral lines 4.2 eV 5.6 eV detected increase number molecules. It be regard ‘fingerprint’ in experiment indicate capacity nanostructures.