Shengguang Wang

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The structures and energies of the electronic ground states of the FeS(0/-), FeS2(0/-), Fe2S2(0/-), Fe3S4(0/-), and Fe4S4(0/-) neutral and anionic clusters have been computed systematically with nine computational methods in combination with seven basis sets. The computed adiabatic electronic affinities (AEA) have been compared with available experimental(More)
Ethylidyne, ethane, and carbon monomer formations from ethylene over Ir(111) at different coverages are investigated using density functional theory methods. Two possible reaction mechanisms for ethylidyne formation are investigated. The calculations show that vinyl prefers the dehydrogenation to yield vinylidene (M2) over the hydrogenation to produce(More)
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