Abstract
Self-consistent calculations of electron density distribution from first principles for a series of semi-infinite metals show that the electron density almost drops to zero at 8.5 a.u. away from a metal surface. The electron densities in a series of bimetallic-electrode systems with a distance between the two electrodes of 21.7 a.u. are further investigated. Spin-polarized calculations of electron density for nonmagnetic and magnetic bimetallic-electrode systems are compared. Our work is helpful for first principles investigation of spin-dependent metal–molecule–metal tunneling junctions.
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