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Analytical carbon-oxygen reactive potential
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10.1063/1.2940329
/content/aip/journal/jcp/128/23/10.1063/1.2940329
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/23/10.1063/1.2940329

Figures

Image of FIG. 1.
FIG. 1.

The Pauling plot for the potential well depth and equilibrium bond length of the CO bond represented by a Morse potential with variable coefficients as a function of the number of the O atoms connected to a C atom. The molecular energies are obtained using GAMESS (DFT, , and B3LYP density functional).

Image of FIG. 2.
FIG. 2.

Calculated energy of -atom carbon rings normalized by the number of atoms as a function of . (Circles) ; (squares) ; (triangles) odd . The lines are linear fits to the calculated points.

Image of FIG. 3.
FIG. 3.

Calculated energy of n-atom linear carbon molecules as a function of . The line gives a linear fit to the calculated points.

Image of FIG. 4.
FIG. 4.

A GAMESS-optimized structure of the molecule. Numbers 1–6 mark the atoms that were removed in order to evaluate the energy of the CC(1020) bond. The illustrations of molecules have been prepared using the package VMD (Ref. 26).

Image of FIG. 5.
FIG. 5.

Snapshots from the simulation of graphene unzipping by oxygen atoms at . The snapshots are taken at (a) , (b) , (c) , and (d) .

Image of FIG. 6.
FIG. 6.

Snapshots from the simulation of unzipping of a (5,5) nanotube by oxygen at . (a) The initial configuration at time zero showing the oxygen atom placement. Snapshots of the system after (b) 114, (c) 180, and (d) of simulation time.

Image of FIG. 7.
FIG. 7.

Total potential energy for a system consisting of a (5,5) nanotube segment, externally decorated with 15 oxygen atoms, as a function of time during the unzipping process. The arrows indicate the point at which a particular oxygen-decorated bond breaks in succession.

Tables

Generic image for table
Table I.

Values of the parameters and used in the cutoff function.

Generic image for table
Table II.

Parameters of the angular function for the CO potential.

Generic image for table
Table III.

Calculated parameters of the molecules used in the fitting database. Molecules are in a singlet state, unless indicated otherwise. Bond types in column 3 are labeled by the symbols of the elements forming the bond, i.e., CO, followed by numbers in parentheses signifying how many neighbors of each atomic species each side of the bond has. For instance, CO(2110) designates a carbon-oxygen bond with two carbons and one oxygen connected to a carbon atom and one carbon and no oxygen connected to an oxygen atom.

Generic image for table
Table IV.

Coefficients for the linear fittings of the energies of rings as described by Eq. (18).

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/content/aip/journal/jcp/128/23/10.1063/1.2940329
2008-06-19
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analytical carbon-oxygen reactive potential
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/23/10.1063/1.2940329
10.1063/1.2940329
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