1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Density functional theory study of the organic functionalization of hydrogenated silicene
Rent:
Rent this article for
USD
10.1063/1.4804545
/content/aip/journal/jcp/138/19/10.1063/1.4804545
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804545

Figures

Image of FIG. 1.
FIG. 1.

Potential energy surface along the MEP for the reaction of: (a) acetylene, (b) ethylene, and (c) styrene with the H-silicene. Silicon, carbon, and hydrogen atoms are represented by black, red, and blue spheres, respectively.

Image of FIG. 2.
FIG. 2.

Total spin density isosurfaces : Panel (a) correspond to the state where the dangling bond is present after removing a hydrogen atom. Panels (b), (c), and (d) correspond to the intermediate state of acetylene, ethylene, and styrene, respectively.

Image of FIG. 3.
FIG. 3.

Density of states for different atomic configurations along the MEP for the adsorption of acetylene to the H-silicene surface with one Si dangling bond: Panel (a) correspond to the DOS of acetylene molecule plus the H-silicene surface completely decoupled, panels (c) and (e) correspond to the IS and FS, respectively. Panels (b), (d), and (f) correspond to the projected DOS for the 2 states onto the molecule's carbon atoms for the initial decoupled state, IS, and FS, respectively.

Image of FIG. 4.
FIG. 4.

Density of states for different atomic configurations along the MEP for the adsorption of ethylene to the H-silicene surface with one Si dangling bond: Panel (a) correspond to the DOS of ethylene molecule plus the H-silicene surface completely decoupled, panels (c) and (e) correspond to the IS and FS, respectively. Panels (b), (d), and (f) correspond to the projected DOS for the 2 states onto the molecule's carbon atoms for the initial decoupled state, IS, and FS, respectively.

Image of FIG. 5.
FIG. 5.

Density of states for different atomic configurations along the MEP for the adsorption of styrene to the H-silicene surface with one Si dangling bond: Panel (a) correspond to the DOS of styrene molecule plus the H-silicene surface completely decoupled, panels (c) and (e) correspond to the IS and FS, respectively. Panels (b), (d), and (f) correspond to the projected DOS for the 2 states onto the molecule's carbon atoms for the initial decoupled state, IS, and FS, respectively.

Image of FIG. 6.
FIG. 6.

Schematic structures of an acetylene molecule adsorbed on the H-Silicene surface. Panel (a) corresponds to the acetylene adsorption structure after hydrogen abstraction from a nearest neighbor site. Panel (b) describes the rotation of the adsorbed acetylene molecule. Panel (c) corresponds to the adsorption of a second acetylene molecule.

Tables

Generic image for table
Table I.

Comparison of energies for the different states along the potential energy profiles as well as H-abstraction energies for the addition reactions of acetylene, ethylene and styrene to the H-silicene and H-Si[111].

Generic image for table
Table II.

Calculated bond lengths (Å) and bond angles (deg) for the different states involved during the surface reaction of acetylene, ethylene, and styrene with H-silicene.

Loading

Article metrics loading...

/content/aip/journal/jcp/138/19/10.1063/1.4804545
2013-05-16
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory study of the organic functionalization of hydrogenated silicene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804545
10.1063/1.4804545
SEARCH_EXPAND_ITEM