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.
Quantum-classical simulation of electron localization in negatively charged methanol clusters
Rent:
Rent this article for
USD
10.1063/1.3624366
/content/aip/journal/jcp/135/8/10.1063/1.3624366
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/8/10.1063/1.3624366
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Time evolution of the excess electron ground state energy for smaller (upper figure: 50-black, 59-red, 85-blue, 103-magenta) and larger (lower figure: 128-black, 161-red, 205-green, 269-blue, 361-magenta, 500-cyan) cluster anions launched from pre-formed surface states at T ≈ 200 K.

Image of FIG. 2.
FIG. 2.

Radius of gyration of the excess electron during the simulations for smaller (upper figure: 50-black, 59-red, 85-blue, 103-magenta) and larger (lower figure: 128-black, 161-red, 205-green, 269-blue, 361-magenta, 500-cyan) cluster anions launched from pre-formed surface states at T ≈ 200 K.

Image of FIG. 3.
FIG. 3.

Time evolution of the excess electron ground state energy for smaller (upper figure: 50-black, 59-red, 70-green, 85-blue, 103-magenta) and larger (lower figure: 128-black, 161-red, 205-green, 269-blue, 361-magenta, 500-cyan) cluster anions launched from pre-formed interior states at T ≈ 200 K.

Image of FIG. 4.
FIG. 4.

Radius of gyration of the excess electron during the simulations of smaller (upper figure: 50-black, 59-red, 70-green, 85-blue, 103-magenta) and larger (lower figure: 128-black, 161-red, 205-green, 269-blue, 361-magenta, 500-cyan) cluster anions launched from pre-formed interior states at T ≈ 200 K.

Image of FIG. 5.
FIG. 5.

Correlation between the ground state energy and the radius of an excess electron, from all simulated methanol clusters, initiated from pre-formed interior states at T ≈ 200 K.

Image of FIG. 6.
FIG. 6.

Average ground state energies for relaxed surface-bound excess electrons computed from pre-formed surface initiated trajectories (triangles) at T ≈ 200 K. Trajectories, which remain in surface states during the simulations, are shown by full symbols, those that end up in interior states by open symbols. For comparison the average energies of an excess electron attached to equilibrated neutral (unrelaxed) cluster configurations (squares), and of the most stable 1% of these neutral configurations (circles) are also shown (Ref. 29).

Image of FIG. 7.
FIG. 7.

Illustration of the mechanism of electron penetration into the cluster interior for n = 205 methanol molecules at 200 K. The electronic isosurface shown covers 80% of the excess electron density. The simulation time associated with each configuration is shown, along with the radius of gyration (r e ) and the electron-solvent coordination number (N c ).

Image of FIG. 8.
FIG. 8.

Calculated (dashed lines) and experimental (solid lines) linear extrapolation of the binding energies of interior-bound (circle) and surface-bound (square) excess electron states at 200 K. The calculated (hatched blue circle) (T = 200 K) and experimental (Ref. 7) (solid blue circle) (T = 230 K) binding energies in bulk are also shown. The cluster experiment extrapolation data are taken from Ref. 9.

Image of FIG. 9.
FIG. 9.

Optical absorption spectrum calculated for interior state excess electrons in methanol clusters (161-red, 205-green, 269-blue, 361-magenta, 500-cyan) at a nominal temperature of 200 K.

Loading

Article metrics loading...

/content/aip/journal/jcp/135/8/10.1063/1.3624366
2011-08-22
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum-classical simulation of electron localization in negatively charged methanol clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/8/10.1063/1.3624366
10.1063/1.3624366
SEARCH_EXPAND_ITEM