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The Importance Of Frontier Orbital Symmetry In The Adsorption Of Diiodobenzene On Mos2(0001), Prescott E. Evans, Zahra Hooshmand, Talat S. Rahman, Peter Dowben

Peter Dowben Publications

Evidence of a role of frontier orbital symmetry, in the adsorption process of diiodobenzene on MoS₂(0001), appears in the huge differences in the rate of adsorption between 1,3-diiodobenzene, 1,2-diiodobenzene and 1,4-diiodobenzene isomers on MoS₂. Experiments indicate that the rate of adsorption of 1,3-diiodobenzene on MoS2(0001) is much greater than that of the 1,2-diodobenzene and 1,4-diiodbenzene isomers. As the differences in calculated diiodobenzene isomer-MoS₂ system adsorption energies and electron affinities are negligible, frontier orbital symmetry appears to play a significant role in diiodobenzene adsorption on MoS₂(0001). The experimental and theory results, in combination, suggest …