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Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
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10.1063/1.2713391
/content/aip/journal/jcp/126/13/10.1063/1.2713391
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/13/10.1063/1.2713391

Figures

Image of FIG. 1.
FIG. 1.

Graphite cluster and three collision sites: on-top (OT), bridge (BR), and center (CNT).

Image of FIG. 2.
FIG. 2.

Kinetic energies of (a) , (b) the graphite cluster, and (c) the entire system.

Image of FIG. 3.
FIG. 3.

Natural bond orbital charges on atomic oxygen for (a) , (b) , and (c) during the course of the collision with the graphite cluster.

Image of FIG. 4.
FIG. 4.

Number of unpaired electrons on atomic oxygen for (a) , (b) , and (c) during the course of the collision with the graphite cluster.

Image of FIG. 5.
FIG. 5.

(Color) Two-dimensional (2D) charge distributions of the graphite surface for collisions at the on-top site.

Image of FIG. 6.
FIG. 6.

(Color) 2D charge distributions of the graphite surface for collisions at the bridge site.

Image of FIG. 7.
FIG. 7.

(Color) 2D charge distributions of the graphite surface for collisions at the center site.

Image of FIG. 8.
FIG. 8.

Kinetic energies of (a) , (b) the graphite cluster, and (c) the entire system.

Image of FIG. 9.
FIG. 9.

Kinetic energies of (a) , (b) the graphite cluster, and (c) the entire system.

Tables

Generic image for table
Table I.

Calculated ionization potentials and electron affinities for the various charge states of the graphite cluster and atomic oxygen.

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/content/aip/journal/jcp/126/13/10.1063/1.2713391
2007-04-03
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/13/10.1063/1.2713391
10.1063/1.2713391
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