Strain-Mediated Boron Adsorption and Diffusion at Graphene/Ag(111) Interfaces: A DFT Study of Substrate Effects

Atomistic modeling of heterogeneous material systems faces a fundamental challenge in determining which structural component within a unit cell should undergo applied (imposed) deformation. Using graphene on Ag(111) substrate as a model system, we show that while interlayer binding energies remain nearly identical (<1% variation) regardless of whether deformation is applied to graphene, substrate, or both, the adsorption energy of boron adatoms exhibits an 11% dependence on unit cell configuration. Most remarkably, boron adatom diffusion coefficients exhibit extreme computational sensitivity, showing order-of-magnitude variations at 300 K across different modeling approaches. The substrate’s intrinsic effects are revealed through comparison with both pristine and deformed free-standing graphene.