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Analysis of localization sites for an excess electron in neutral methanol clusters using approximate pseudopotential quantum-mechanical calculations
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10.1063/1.3503506
/content/aip/journal/jcp/133/14/10.1063/1.3503506
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3503506
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Average total dipole moment of neutral methanol clusters at 100 K (black) and 200 K (red). Averages of the total configurations are shown by squares while the averages for 1% of the configurations with the most stable electron binding energies are indicated by circles.

Image of FIG. 2.
FIG. 2.

Proportion of the oxygen (square), the hydroxyl hydrogen (circle) and methyl hydrogen (triangle) atoms on the surface of the neutral methanol clusters at 100 K (black) and 200 K (red).

Image of FIG. 3.
FIG. 3.

Average radial density function of the different atoms (oxygen: black, hydroxyl-hydrogen: red, carbon: green, methyl-hydrogen: blue) for four different clusters (50, 128, 269, and 500 top to bottom) at 200 K. The function is relative to the bulk one and the center is the center of mass of the cluster.

Image of FIG. 4.
FIG. 4.

Radial average of the cosine of the angle between the dipole vector and the position vector pointing from the center of mass of the molecule to the center of mass of the cluster at 200 K for four different size clusters: 50 (black), 128 (red), 269 (green), and 500 (blue).

Image of FIG. 5.
FIG. 5.

Average electron binding energies at 100 K (black) and 200 K (red). The averages of the configurations with less energy than a free electron in the computational boundary are shown by squares while the average of the most stable 1% of the configurations is indicated by circles.

Image of FIG. 6.
FIG. 6.

Linear relationship between the total dipole moment of neutral methanol clusters and the ground state energy of an excess electron attached to these clusters at 200 K.

Image of FIG. 7.
FIG. 7.

The most stable initial excess electron distributions on three different sized (, 269 and 500, from the top) equilibrated methanol clusters at 200 K. The electronic isosurface shown covers 80% of the excess electron density.

Image of FIG. 8.
FIG. 8.

Average radius of gyration of the electron attached to equilibrated neutral methanol clusters as a function of the size at 200 K.

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/content/aip/journal/jcp/133/14/10.1063/1.3503506
2010-10-13
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analysis of localization sites for an excess electron in neutral methanol clusters using approximate pseudopotential quantum-mechanical calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3503506
10.1063/1.3503506
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