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Modulation of the work function of fullerenes C60 and C70 by alkaline earth metal adsorption: A theoretical study
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10.1116/1.4849095
/content/avs/journal/jvstb/32/1/10.1116/1.4849095
http://aip.metastore.ingenta.com/content/avs/journal/jvstb/32/1/10.1116/1.4849095

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Side and top views of (a) fullerene C and (b) fullerene C marked with the adsorption positions P–P.

Image of FIG. 2.
FIG. 2.

(Color online) (a) Axial and radial work functions of fullerene C with Be/Mg/Ca/Sr/Ba/Ra on P vs electronegativities. (b) Axial and radial work functions of fullerene C with Be/Mg/Ca/Sr/Ba/Ra on P vs electronegativities. (c) Axial and radial work functions of fullerene C and C with Ca/Sr/Ba/Ra on P vs electronegativities. (d) Axial and radial work functions of the fullerene C with Ca/Sr/Ba/Ra on P–P vs electronegativities. (e) Axial and radial work functions of fullerene C with six Ca/Sr/Ba/Ra adatoms on P and P vs electronegativities.

Image of FIG. 3.
FIG. 3.

(Color online) (a) Fermi levels of fullerene C with Ca/Sr/Ba/Ra on P plotted against electronegativities. (b) Dipole moments along the Z axis of fullerene C with Ca/Sr/Ba/Ra on P plotted against electronegativities.

Image of FIG. 4.
FIG. 4.

(Color online) 3D and 2D contours for differential charge density distributions of (a) Ca-fullerene C and (b) Ca-fullerene C. Black and red balls represent carbon and Ca atoms, respectively. Differential charge density distribution is defined as .

Image of FIG. 5.
FIG. 5.

(Color online) DOS of the fullerenes C before and after Ca adsorption. Fermi levels are set to 0 eV.

Image of FIG. 6.
FIG. 6.

(Color online) PDOS of the Ca atom (on P) and carbon atoms in the first layer of the fullerene C.

Image of FIG. 7.
FIG. 7.

(Color online) 3D contour for the electric field distribution of Ca-fullerene C (on P) with the applied electric field (0.5 eV/Å).

Tables

Generic image for table
TABLE I.

Adsorption energy of the alkali-earth-metal adatoms on P/P of fullerene C.

Generic image for table
TABLE II.

Slopes of the linear curves for fullerenes C and C with alkaline-earth-metal adatoms.

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/content/avs/journal/jvstb/32/1/10.1116/1.4849095
2013-12-19
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modulation of the work function of fullerenes C60 and C70 by alkaline earth metal adsorption: A theoretical study
http://aip.metastore.ingenta.com/content/avs/journal/jvstb/32/1/10.1116/1.4849095
10.1116/1.4849095
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