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Abstract
The semi-empirical many-body potential of Finnis and Sinclair with the hardcore modification proposed by Ackland and Thetford, is extended for application to self-adsorption phenomena on a {110} W surface, by introducing an additional parameter obtained by fitting to the empirical value of the adatom-surface migration energy. This surface-modified model is used to calculate (i) the self-desorption energy yielding a value in excellent agreement with experiment; (ii) optimized coefficients for truncated Fourier representations of the adatom-substrate interaction potential—shown to decay rapidly with harmonic order and (iii) force constants and frequencies for normal and lateral vibrations around the adsorption site. The results justify the implementation of Fourier series truncated at low order harmonics for the theoretical description of isolated adsorbates on crystal surfaces.