Study of Hafnium Diboride Clusters Using Density Functional Theory

By Neeraj Misra, Apoorva Dwivedi, Onkar Prasad, Anoop Kumar Pandey

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.

 

Key Words : Density Functional Theory, conducting behavior, electronic density

 

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