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Title: Structure and bonding between an aryl group and metal surfaces

Abstract

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.

Authors:
 [1];  [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Center for Computational Sciences
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
930740
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of the American Chemical Society; Journal Volume: 128
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL BONDS; DEHYDROGENATION; DENSITY FUNCTIONAL METHOD; TRANSITION ELEMENT COMPOUNDS; SURFACES; PHENYL RADICALS; ELECTRONIC STRUCTURE; INTERFACES

Citation Formats

Jiang, Deen, Sumpter, Bobby G, and Dai, Sheng. Structure and bonding between an aryl group and metal surfaces. United States: N. p., 2006. Web. doi:10.1021/ja061439f.
Jiang, Deen, Sumpter, Bobby G, & Dai, Sheng. Structure and bonding between an aryl group and metal surfaces. United States. doi:10.1021/ja061439f.
Jiang, Deen, Sumpter, Bobby G, and Dai, Sheng. Sun . "Structure and bonding between an aryl group and metal surfaces". United States. doi:10.1021/ja061439f.
@article{osti_930740,
title = {Structure and bonding between an aryl group and metal surfaces},
author = {Jiang, Deen and Sumpter, Bobby G and Dai, Sheng},
abstractNote = {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.},
doi = {10.1021/ja061439f},
journal = {Journal of the American Chemical Society},
number = ,
volume = 128,
place = {United States},
year = {Sun Jan 01 00:00:00 EST 2006},
month = {Sun Jan 01 00:00:00 EST 2006}
}