Study of Hafnium Diboride Clusters Using Density Functional Theory

Neeraj Misra*, Apoorva Dwivedi

Abstract

Using Density Functional Theory, the lowest energy equilibrium structure, vibrational spectra, and natural orbital analysis were obtained for Hafnium diboride clusters [(HfB2)x for x = 1, 2, and 3]. For comparison, boron clusters [Bx for x = 2, 4, and 6] were also considered. TheHfB2 and (HfB2)2 showed equilibrium structures with the boron atoms in arrangements similar to what was obtained for pure boron atoms, whereas, for (HfB2)3, a different arrangement of boron was obtained. From the NBO analysis, it is shown that larger electronic density in a specific plane increases the superconductivity behavior of this material, then it can be expected that these clusters should exhibit a similar super conducting behavior.