Theoretical study of B segregation in Mo(110)

Year 2018, Volume: 3 Issue: 3, 174 - 179, 30.11.2018

Ceren Tayran

https://doi.org/10.30728/boron.411591

Cited By: 1

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

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