Abstract
AbstractThe adsorption structures of 4,4''‐di‐amino‐terphenyl (DAT) on Si(001) surfaces are investigated using density functional theory. Comparison of the total energies of two adsorption models with that of a non‐adsorbed model reveals that the DAT molecule is stable when it is tilted at about 17° relative to the Si(001) dimer line. There are three important interactions between a DAT molecule and a Si surface: the center phenyl ring forms a butterfly‐like bond with a Si dimer and the two terminal amino groups covalently bond to a Si atom of a dimer. To form these three stable bonds, the DAT molecule needs to be tilted at about 17° relative to the Si(001) dimer line. These results agree with experimental results. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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