Theoretical study of B segregation in Mo(110)

Abstract

Using density functional theory, we have calculated an atomic, electronic structures and energetics of the B/Mo(110) surface and as well as from these calculations we have also studied B-segregation in the Mo substrate. The calculated segregation energy is negative which means that the non-segregated B-capped structure is disallow to be stable comparing the B atoms occupy the second-layer of Mo substrate. We have added new explanation for B segregation in Mo surface using the concept of bond numbers between Mo and B atoms. In the calculated electronic band structure of B segregation in the Mo(110) surface, we have determined a chemical bonding between Mo d-orbital and B p-orbitals which are clearly overlap. The other surface states are contributed individual orbital of Mo and B atoms.