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Geometry and stability of and clusters
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10.1063/1.3257899
/content/aip/journal/jcp/131/17/10.1063/1.3257899
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3257899

Figures

Image of FIG. 1.
FIG. 1.

The lowest-energy configurations of clusters; blue ball suggests nitrogen and pink ball suggests copper.

Image of FIG. 2.
FIG. 2.

The lowest-energy configurations and low-lying energy isomers of clusters, the number in the parenthesis is the relative energy of each isomer with respect to the corresponding ground state energy; blue ball suggests nitrogen and pink ball suggests copper.

Image of FIG. 3.
FIG. 3.

Calculated IR spectra of clusters.

Image of FIG. 4.
FIG. 4.

The lowest-energy configurations of and clusters. The number in the parenthesis is the difference between the binding energy (per atom) of and clusters, and the corresponding stable structure, respectively. The blue and pink balls are nitrogen and copper, respectively.

Tables

Generic image for table
Table I.

The modified parameters of SW potential.

Generic image for table
Table II.

Vibrational frequencies of the lowest-energy configurations of .

Generic image for table
Table III.

Binding energies per atom , second-order difference in energy , HOMO-LUMO gap , bond, and the charge on atomic site of the lowest-energy configurations of clusters.

Generic image for table
Table IV.

Binding energies per atom , HOMO-LUMO gap , and average on-site charge on nitrogen atoms (Q) of the clusters calculated at level

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/content/aip/journal/jcp/131/17/10.1063/1.3257899
2009-11-02
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Geometry and stability of CunN(n=1–6) and Cu3nNn(n=1–5) clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/17/10.1063/1.3257899
10.1063/1.3257899
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