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2 Cluster Approach When simulating ﬁnite systems such as molecules or clusters, the cluster approach is more suitable. 6). Despite the lack of periodicity in this approach, the ﬁnite system avoids most issues connected with direct and indirect interactions of nearby slab images. When modeling metallic surfaces with small clusters, most (if not all) atoms may be surface atoms. This causes unwanted border effects and an unpredictable behavior of the cluster that is why such clusters have to be built with special care.
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