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The structural and electronic properties of CumAgn (m+n=6) clusters have been investigated through density functional theory. Our results show that the triangular shape (A) clusters and capped shape (B) clusters are generally stabler than W-shaped (C) clusters. It is shown that the HOMO (highest occupied molecular orbital)–LUMO (lowest unoccupied molecular orbital) gaps vary inversely to the average...
Different boron-doped carbon nanotubes with dispersed Ni atoms as potential hydrogen storage materials are investigated using first-principles density functional theory. Our results show that substitution of neighboring two carbon atoms with boron atoms can improve the adsorption of Ni atom on the tube and fix the Ni atom around boron atoms, which prevent the aggregation of the Ni atoms on the surface...
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