Mpourmpakis, G; Stamatakis, M; Herrmann, S; Vlachos, DG; Andriotis, AN; (2011) Predicting the adsorption behavior in bulk from metal clusters. Chemical Physics Letters , 518 99 - 103. 10.1016/j.cplett.2011.11.004.

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Abstract

The physicochemical properties of materials are directly related to their size. The ability to understand and eventually tailor the materials' properties over multiple length scales has always been of a primary research goal. Using quantum mechanical calculations and mathematical modeling, we establish a novel theoretical framework capable of predicting the catalytic behavior of bulk metals and alloys and specifically the adsorbate binding energy, using electronic structure information from sub-nanometer cluster models as input. These models demonstrate that bulk-phase concepts can be reproduced from clusters; a first step towards bridging the properties of materials at different length scales. © 2011 Elsevier B.V. All rights reserved.

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