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Structural optimization of molecular clusters with density functional theory combined with basin hopping
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10.1063/1.4755994
/content/aip/journal/jcp/137/13/10.1063/1.4755994
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/13/10.1063/1.4755994

Figures

Image of FIG. 1.
FIG. 1.

A schematic diagram illustrating the basin hopping algorithm for a one-dimensional energy landscape.

Image of FIG. 2.
FIG. 2.

Predicted lowest-energy structures for the (H2O) n clusters (4 ⩽ n ⩽ 11). White and red balls denote hydrogen and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

Image of FIG. 3.
FIG. 3.

Predicted lowest-energy structures for the (CH3OH) m clusters (4 ⩽ m ⩽ 7 ). Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

Image of FIG. 4.
FIG. 4.

Predicted lowest-energy structures for the (CH3OH) m clusters (4 ⩽ m ⩽ 7 ) without dispersion correction. Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

Image of FIG. 5.
FIG. 5.

Predicted lowest-energy structures for the (H2O) n (CH3OH) m clusters (n + m = 4 and n + m = 5). Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

Image of FIG. 6.
FIG. 6.

Predicted lowest-energy structures for the (H2O) n (CH3OH) m clusters (n + m = 6). Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

Image of FIG. 7.
FIG. 7.

Predicted lowest-energy strutures for the (H2O) n (CH3OH) m clusters (n + m = 7). Gray, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. The dashed lines represent hydrogen bonds.

Image of FIG. 8.
FIG. 8.

The lowest-energy structures for protonated (H2O) n clusters (where 3 ⩽n ⩽ 9 ). Black, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. Blue ball denotes protonated oxygen. The dashed lines represent hydrogen bonds.

Image of FIG. 9.
FIG. 9.

The lowest-energy structures for H+(H2O)1(CH3OH) m clusters (where 2 ⩽m ⩽ 5 ). Black, white, and red balls denote carbon, hydrogen, and oxygen atoms, respectively. Blue ball denotes protonated oxygen. The dashed lines represent hydrogen bonds.

Tables

Generic image for table
Table I.

Calculated binding energies in kcal/mol and number of hydrogen bonds for the H2O and CH3OH clusters.

Generic image for table
Table II.

Calculated binding energies in kcal/mol and number of hydrogen bonds for the H2O plus CH3OH clusters.

Generic image for table
Table III.

Calculated binding energies in kcal/mol and number of hydrogen bonds for the protonated H2O and (H2O)1(CH3OH) m clusters.

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/content/aip/journal/jcp/137/13/10.1063/1.4755994
2012-10-03
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural optimization of molecular clusters with density functional theory combined with basin hopping
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/13/10.1063/1.4755994
10.1063/1.4755994
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