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Structural arguments are proposed that support the hypothesis that the equilibrium 5f-surfaces of i-AlPdMn icosahedral alloys are actual cuts of the bulk structure with almost pure Al termination planes [1, 2] corresponding to actual bulk properties with no need for possible Al segregation on the surface. Most of the 5f termination planes in i-AlPdMn are made of two close planes containing essentially Al at the upper one and Al and Pd at the second one (see for instance [3]). Here, perfect unrelaxed structural models that differ only in the chemical distribution of the atomic species are devised, close to the description proposed in [4]. Once compared to experimental X-rays data [5], the calculations show that although the chemical decoration has a rather limited influence on the global R-factor, there is a clear tendency toward favoring models with almost pure Al on the atomic surface located on the node n, in excellent agreement with the surface studies.

About the chemistry of the terminating 5f-planes ini-AlPdMn : A comparison between models and surface studies