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Abstract:The adsorption and migration activation energies of boron atoms on a hydrogen-terminated diamond (001) surface were calculated using first principles methods based on density functional theory. The values were then used to investigate the behavior of boron atoms in the deposition process of B-doped diamond film. On the fully hydrogen-terminated surface, the adsorption energy of a boron atom is relatively low and the maximum value is 1.387 eV. However, on the hydrogen-terminated surface with one open radical site or two open radical sites, the adsorption energy of a boron atom increases to 4.37 eV, and even up to 5.94 eV, thereby forming a stable configuration. When a boron atom deposits nearby a radical site, it can abstract a hydrogen atom from a surface carbon atom, and then form a BH radical and create a new radical site. This study showed that the number and distribution of open radical sites, namely, the adsorption of hydrogen atoms and the abstraction of surface hydrogen atoms, can influence the adsorption and migration of boron atoms on hydrogen-terminated diamond surfaces.