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Theoretical study of the reactivity of cesium with benzene and graphitic clusters
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10.1063/1.1999635
/content/aip/journal/jcp/123/7/10.1063/1.1999635
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/7/10.1063/1.1999635

Figures

Image of FIG. 1.
FIG. 1.

Top and side views of the systems (left panel). Cs adsorption sites (right panel): Cs atom above and below the center of the central ring ( and ); Cs atom above a C atom of the central ring (-I and -II); Cs atom above a C–C bond between a pentagon and a hexagon ; Cs atom above a C–C bond between two hexagons .

Image of FIG. 2.
FIG. 2.

Potential-energy curves for the interaction of a Cs atom with planar and , in different adsorption configurations.

Image of FIG. 3.
FIG. 3.

Potential-energy curves for the interaction of a Cs atom with the bowl-like clusters and , in different adsorption configurations.

Image of FIG. 4.
FIG. 4.

HOMO and LUMO energy levels of the different substrates and energy of the single valence orbital of the Cs atom.

Image of FIG. 5.
FIG. 5.

Vertical ionization potential IP and electronic affinity of the four substrate clusters, and hardness calculated from Eqs. (2) and (3).

Image of FIG. 6.
FIG. 6.

Charge-density redistribution when Cs is adsorbed on benzene (a) and (b) in configuration (see Fig. 1). The density difference is plotted on a plane perpendicular to the planar substrate and containing the Cs nucleus. The Cs atom is at its equilibrium position, above the benzene plane and above the plane. The units of the electron density are and the contours are equally spaced. The continuous lines indicate positive values of (net gain of electron density) and the dotted lines negative values (net loss of electron density). (a): , , and , and (b): , , and .

Image of FIG. 7.
FIG. 7.

Charge-density redistribution when Cs is adsorbed on for configurations (a) and (b) (see Fig. 1). The density difference is plotted on a plane perpendicular to the substrate and containing the Cs nucleus. The Cs atom is at its equilibrium position, above or below the pentagonal carbon ring. The units of the electron density are and the contours are equally spaced. The continuous lines indicate positive values of (net gain of electron density) and the dotted lines negative values (net loss of electron density). (a): , , and , and (b): , , and .

Image of FIG. 8.
FIG. 8.

Charge-density redistribution when Cs is adsorbed on for configurations (a) and (b) (see Fig. 1). The density difference is plotted on a plane perpendicular to the substrate and containing the Cs nucleus. The Cs atom is at its equilibrium position, above and below an hexagonal carbon ring. The units of the electron density are and the contours are equally spaced. The continuous lines indicate positive values of (net gain of electron density) and the dotted lines negative values (net loss of electron density). (a): , , and and (b): , , and .

Image of FIG. 9.
FIG. 9.

Contours of equal value of the Fukui function for benzene, obtained from Eq. (7). The plane of the left panel, , is the same of Fig. 6 and the plane on the right panel at is parallel above the carbon ring. The units of are and the contours are equally spaced. Left panel: , , and . Right panel: , , and .

Image of FIG. 10.
FIG. 10.

Contours of equal value of the Fukui function for , obtained as a difference of densities from Eq. (7). The plane of the left panel, is the same of Fig. 6, and the plane on the right panel at is parallel above the substrate. The units of are and the contours are equally spaced. Left panel: , , and . Right panel: , , and .

Image of FIG. 11.
FIG. 11.

Contours of equal value of the Fukui function for , obtained from Eq. (7). The plane of the left panel, , is the same of Fig. 7 and the plane of the right panel at and is parallel above the central pentagon. The units of are and the contours are equally spaced. Left panel: , , and . Right panel: , , and .

Image of FIG. 12.
FIG. 12.

Contours of equal value of the Fukui function for , obtained from Eq. (7). The plane of the left panel, , is the same of Fig. 8 and the plane of the right panel at and is parallel above the central hexagon. The units of are and the contours are equally spaced. Left panel: , , and . Right panel: , , and .

Tables

Generic image for table
Table I.

Pseudopotential parameters for H, C, and Cs. are the cutoff radii. is the maximum angular momentum and stands for the angular momentum of the local part of the pseudopotential. is the atomic number and is the ionic charge (the number of valence electrons considered).

Generic image for table
Table II.

Comparison of experimental and calculated properties of bcc bulk Cs (equilibrium lattice parameter ), neutral and charged dimers (binding energy and bond length ) and Cs atom (ionization potential IP).

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/content/aip/journal/jcp/123/7/10.1063/1.1999635
2005-08-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of the reactivity of cesium with benzene and graphitic CxHy clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/7/10.1063/1.1999635
10.1063/1.1999635
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