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• W2017013526 abstract "The adsorption of halobenzene (for halogens F, Cl, Br, and I) on Si(111)7×7 was investigated using AM1 quantum mechanical calculations. First the 1,4-cyclohexadiene type of chemisorbed structures with two C—Si bonds at C atoms 1 and 4 have been calculated. Generally, the calculated binding energy increases with the size of the halogen atom, in the series F, Cl, Br, and I. The sp2 carbon positions are the most favorable for the halogen atom, and for bromobenzene and iodobenzene there is significant additional stabilization for the geometry that allows interaction of the halogen atom with a nearby Si adatom. This stabilization hinders the transfer of the heavier halogen atoms, Br and I, to the surface. Other chemisorbed structures, involving formally divalent halogen atoms in a C-X-Si type of binding, have also been found to correspond to energy minima in the AM1 calculations. Furthermore, it was possible to calculate physisorbed structures for chlorobenzene and bromobenzene once the Si rest atoms were capped with H atoms. Two types of binding structures are suggested for chemisorption in excess of three molecules per half-unit cell: one is a radical structure binding by a single C-Si adatom bond, and the second one is binding by a single C-X-Si adatom interaction. Both of these singly-bonded structures have been calculated to correspond to energy minima with binding energies smaller than the 1,4-cyclohexadiene type of chemisorbed structure." @default.
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• W2017013526 date "2005-05-01" @default.
• W2017013526 modified "2023-09-26" @default.
• W2017013526 title "Theoretical study of halogen-substituted benzene at a Si(111)7×7 surface" @default.
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• W2017013526 doi "https://doi.org/10.1560/u3bq-l7n7-tm3a-qq14" @default.
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