| Abstract | Stable structures of neutral, positive, and negative nitrogen-rich sulfides S(N3)m (m = 1-4) were studied. Three minima of S(N3)2, one of S(N3)22+, one of S(N3)3+ and one of S(N3)4 were optimized. An isomerization reaction pathway of SN3-, and dissociation reaction pathways of SN3- and SN3+ were investigated. The special properties of a sulfur atom, a large atomic radius and a loose electron density, allow the sulfur atom to link to several nitrogen atoms, and nitrogen-rich sulfides SNx (or ions) can be formed easily. The properties of high energy-density of S(N3)x were investigated. |
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