Vibrational Modes and Relative Stability of Stepped Surfaces of Copper
We present a systematic study of the vibrational thermodynamic properties of vicinal surfaces of Cu(100) and Cu(111), in the harmonic approximation of lattice dynamics. The local vibrational density of states are evaluated using a real space Green’s function method with the force constant matrix generated from interaction potentials based on the Embedded Atom Method (EAM). Normal mode frequencies for the step-chain atoms are found to be softened the most, relative to corresponding bulk modes, along the direction perpendicular to the step-chain in the surface plane. The displacement patterns of surface atoms are determined for the low frequency surface modes. From free energy considerations, steps on Cu(211) and on Cu(511) are found to be more stable than their counterparts on Cu(331).
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