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Mutual orientation of two molecules: An ab initio study
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10.1063/1.1855884
/content/aip/journal/jcp/122/9/10.1063/1.1855884
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/9/10.1063/1.1855884

Figures

Image of FIG. 1.
FIG. 1.

Interaction energy calculated for two molecules in various orientations. The points correspond to the results of DFT-LDA calculations and the curves are obtained by a polynomial fit of order 3. (a) Configurations involving a pentagonal face: (squares), (circles), (up triangles), (down triangles), and (diamonds). (b) Configurations involving a hexagonal face: (squares), (circles), (up triangles), (down triangles), and (diamonds). (c) Configurations involving a bond: (squares), (circles), (up triangles), (down triangles), (diamonds), and (left triangles). (d) Comparison between the three most favorable orientations: (squares), (circles), and (triangles).

Image of FIG. 2.
FIG. 2.

(a) View of the orientation in the crystal with , along the axis joining two neighboring molecules (top) or from the side (bottom). (b) View of the orientation in the crystal with , along the axis joining two neighboring molecules (top) or from the side (bottom).

Image of FIG. 3.
FIG. 3.

(a) View of a decahedron of side , with the plane of symmetry and one of the five other planes of symmetry perpendicular to it. (b) Schematic view of a decahedral cluster in the configuration, along the fivefold axis.

Tables

Generic image for table
Table I.

Binding energy and equilibrium distance for two interacting molecules with different mutual orientations.

Generic image for table
Table II.

Ranking by stability of different orientations for a separation of . The binding energies are compared to those reported by Gunnarsson et al. (Ref. 33) and Savin et al. (Ref. 23) In each case, the binding energy of the most stable configuration has been chosen as the reference energy.

Generic image for table
Table III.

Cohesive energy of a decahedral cluster in different configurations.

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/content/aip/journal/jcp/122/9/10.1063/1.1855884
2005-03-02
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mutual orientation of two C60 molecules: An ab initio study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/9/10.1063/1.1855884
10.1063/1.1855884
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