Theoretical study of B segregation in Mo(110)

Authors : Ceren TAYRAN

Pages : 174-179

Doi:10.30728/boron.411591

View : 13 | Download : 9

Publication Date : 2018-11-30

Article Type : Research Paper

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.
Keywords : Density functional theory, atomic and electronic structure, B atom, segregation