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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
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 …