We have used a recently developed electron-methanol molecule pseudopotential in approximate quantum mechanical calculations to evaluate and statistically analyze the physical properties of an excess electron in the field of equilibrated neutral methanol clusters (, ). The methanol clusters were generated in classical molecular dynamics simulations at nominal 100 and 200 K temperatures. Topological analysis of the neutral clusters indicates that methyl groups cover the surface of the clusters almost exclusively, while the associated hydroxyl groups point inside. Since the initial neutral clusters are lacking polarity on the surface and compact inside, the excess electron can barely attach to these structures. Nevertheless, most of the investigated cluster configurations do support weakly stabilized cluster anion states. We find that similarly to water clusters, the pre-existing instantaneous dipole moment of the neutral clusters binds the electron. The localizing electrons occupy diffuse, weakly bound surface states that largely engulf the cluster although their centers are located outside the cluster molecular frame. The initial localization of the excess electron is reflected in its larger radius compared to water due to the lack of free OH hydrogens on the cluster surface. The stabilization of the excess electron increases, while the radius decreases monotonically as the clusters grow in size. Stable, interior bound states of the excess electron are not observed to form neither in finite size methanol clusters nor in the equilibrium bulk.
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14 October 2010
Research Article|
October 13 2010
Analysis of localization sites for an excess electron in neutral methanol clusters using approximate pseudopotential quantum-mechanical calculations
Letif Mones;
Letif Mones
a)
1Department of Physical Chemistry,
Eötvös Loránd University
, Budapest 112, P. O. Box 32, H-1518, Hungary
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Peter J. Rossky;
Peter J. Rossky
b)
2Department of Chemistry and Biochemistry and Institute for Computational Engineering and Sciences,
University of Texas at Austin
, Austin, Texas 78712, USA
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László Turi
László Turi
c)
1Department of Physical Chemistry,
Eötvös Loránd University
, Budapest 112, P. O. Box 32, H-1518, Hungary
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Letif Mones
1,a)
Peter J. Rossky
2,b)
László Turi
1,c)
1Department of Physical Chemistry,
Eötvös Loránd University
, Budapest 112, P. O. Box 32, H-1518, Hungary
2Department of Chemistry and Biochemistry and Institute for Computational Engineering and Sciences,
University of Texas at Austin
, Austin, Texas 78712, USA
a)
Electronic mail: [email protected]. FAX: (36)-1-372-2592.
b)
Electronic mail: [email protected]. FAX: (1)-512-471-1624.
c)
Electronic mail: [email protected]. FAX: (36)-1-372-2592.
J. Chem. Phys. 133, 144510 (2010)
Article history
Received:
September 01 2010
Accepted:
September 28 2010
Citation
Letif Mones, Peter J. Rossky, László Turi; Analysis of localization sites for an excess electron in neutral methanol clusters using approximate pseudopotential quantum-mechanical calculations. J. Chem. Phys. 14 October 2010; 133 (14): 144510. https://doi.org/10.1063/1.3503506
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