Theoretical study of the binding energy and bonding of benzene to the Ni (111), (100), and (110) surfaces

Journal Article · Thu Apr 15 00:00:00 EDT 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100117a028· OSTI ID:6298032

Grimm, F A ^[1]; Huntley, D R ^[2]

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1. Univ. of Tennessee, Knoxville (United States) Oak Ridge National Lab., TN (United States)
2. Oak Ridge National Lab., TN (United States)

The atomic superposition electron delocalization molecular orbital (ASED-MO) method has been applied to a study of the favored bonding sites for benzene adsorbed on the (111), (100), and (110) crystal faces of nickel metal. The different faces were represented in the calculations by clusters, which contained 30 nickel atoms. By using the same size clusters and parameters, it was possible to compare the results among the three different crystal faces. The most favored (highest binding energy) sites for the benzene ring parallel to the surface were found to be the highest coordination site for the (111) and (100) planes and the atop site for the (110) plane. These results are compared with both experimental and other theoretical calculations on these crystal planes. In addition, the bonding of the benzene to the Ni surfaces has been investigated by using [open quotes]bonding plots[close quotes], which are graphical representations of the Mulliken population matrix. By use of these bonding plots, a picture of the bonding of the benzene to the nickel surface is developed and an explanation for the increase of the binding energy with increased cluster size is discussed. 28 refs., 5 figs., 3 tabs.

• DOE Contract Number: AC05-84OR21400
• OSTI ID: 6298032
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 97:15; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
BENZENE
ADSORPTION
NICKEL
SURFACE PROPERTIES
MATHEMATICAL MODELS
SURFACES
THEORETICAL DATA
AROMATICS
DATA
ELEMENTS
HYDROCARBONS
INFORMATION
METALS
NUMERICAL DATA
ORGANIC COMPOUNDS
SORPTION
TRANSITION ELEMENTS
400201* - Chemical & Physicochemical Properties
360600 - Other Materials