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The adsorption of boron onto the Si(001) 2 1 surface is studied at 0.5 monolayer (ML) coverage using the linear combination of atomic orbitals (LCAO) pseudopotential Hartree-Fock method for periodic systems embodied in the CRYSTAL program. Four stable structures are determined within a range of 0.13 Hartree/(2 2 surface unit cell). The minimum energy configuration is an ad-dimer on-top configuration...
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