پديدآورندگان :
Bagheri Samira Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran , Roohzadeh Roohollah Department of chemistry, Malekashtar University of Technology, Esfahan, Iran , Ariaiy Shaghayegh Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran , Nouraliei Milad m.nouraliei@gmail.com Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University Tehran, Iran;
كليدواژه :
DFT , Boron carbide (BC) , Hydrogen , as storage
چكيده فارسي :
The interactions between BC nanocluster of B16C16 and molecule H2 were investigated by using density functional computations,exploiting the structural, and electronic properties of the adsorbate/cluster complexes. The calculated adsorption energies for the tow stable states are -0.13 and -0.15 eV for H2 molecule, respectively. Meanwhile, the interaction between the H2 molecule and the cluster induces dramatic changes to thecluster’s electronic properties so that the HOMO/LUMO gap of cluster is decrease to of its original value. It was shown that this phenomenon leads to an increment in the electrical conductivity of the cluster. Thus, this work suggests that the B16C16 nano-cage as a gas sensor device against H2 molecule.
