Structure and bonding between an aryl group and metal surfaces
- ORNL
Modifying solid surfaces with aryl groups has many potential applications. Using first principles density functional theory methods, we investigated the trend of the structure and bonding of the phenyl group (C6H5, the simplest aryl group) on selected transition metals across the periodic table. We found that the bond between C6H5 and metal surfaces is chemical in nature. Decreasing bond strength is found from left to right, concurrent with a switching of the preferred orientation for C6H5 from the flat-lying configuration to the upright configuration. This switching is attributed to the increasing of d-electrons, i.e., early transition metals, lacking d-electrons, favor the carbon-metal -bond and therefore the flat-lying configuration, while late transition metals rich in d-electrons prefer the carbon-metal -bond and thus the upright fashion. C6H5 is also found to undergo ]-dehydrogenation on early transition metals. This work invites further theoretical and experimental researches on the aryl-solid interface.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 930740
- Journal Information:
- Journal of the American Chemical Society, Vol. 128; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
Similar Records
Quantitation of the reductive cleavage of aryl ethers of SRC and coals. Final report, September 1980-March 1984
Intramolecular C-H bond activation and redox isomerization across two-electron mixed valence diiridium cores.