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Stable structures of neutral, positive, and negative nitrogen-rich sulfides S(N 3 ) m (m ) 1-4) were studied. Three minima of S(N 3 ) 2 , one of S(N 3 ) 2 2+ , one of S(N 3 ) 3 + and one of S(N 3 ) 4 were optimized. An isomerization reaction pathway of SN 3 -, and dissociation reaction pathways of SN 3and SN 3 + 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 SN x (or ions) can be formed easily. The properties of high energy-density of S(N 3 ) x were investigated.

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