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A series of N4X (X = O, S, Se) compounds have been examined with ab initio and density functional theory (DFT) methods. To our knowledge, these compounds, except for the C2v ring and the C3v towerlike isomers of N4O, are first reported here. The ring structures are the most energetically favored for N4X (X = O and S) systems. For N4Se, the cagelike structure is the most energetically favored. Several...
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