Abstract
The cohesive energies of Ag nanoclusters E c (N) in truncated octahedron (TO), icosahedron (IH) and truncated decahedron (DH) structures are evaluated through both theory and Density Function theory (DFT) simulation where N denotes the atom number. In the theoretical calculation, through relating E c (N) values to the total bond numbers of clusters, E c (N) value of IH structure is found to be the lowest at any N. In DFT simulation, E c (N) values are separately evaluated before and after geometry optimization. IH structure is always favorable to exist when clusters are un-relaxed, agreed with the theoretical calculation. When the clusters are relaxed, the structural stability becomes selective and low-symmetric TO and DH structures are respectively stable at some specific size. The reason of the difference on E c (N) values between two methods is compared. Both methods indicate that Ec(N) values of the clusters are larger than those of the corresponding bulk crystals E cb .
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