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Photoelectron spectroscopy and density functional calculations of CuSin (n = 4–18) clusters
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10.1063/1.3692685
/content/aip/journal/jcp/136/10/10.1063/1.3692685
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692685

Figures

Image of FIG. 1.
FIG. 1.

Photoelectron spectra of CuSin (n = 4–18) clusters recorded with 266 nm photons.

Image of FIG. 2.
FIG. 2.

Photoelectron spectra of CuSin (n = 4–18) clusters recorded with 193 nm photons.

Image of FIG. 3.
FIG. 3.

Optimized geometries of the typical low-lying isomers of CuSin (n = 4–11) clusters. The relative energies to the most stable isomers are shown. The dark cyan and red brown spheres stand for Si and Cu atoms, respectively.

Image of FIG. 4.
FIG. 4.

Optimized geometries of the typical low-lying isomers of CuSin (n = 12–18) clusters. The relative energies to the most stable isomers are shown. The dark cyan and red brown spheres stand for Si and Cu atoms, respectively.

Image of FIG. 5.
FIG. 5.

Comparison between the experimental photoelectron spectra and the simulated DOS spectra of the low-lying isomers of CuSin (4 ≤ n ≤ 18) clusters. The simulations were conducted by fitting the distribution of the transition lines with unit-area Gaussian functions of 0.25 eV width.

Tables

Generic image for table
Table I.

Vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of the CuSin (n = 4–18) clusters estimated from their photoelectron spectra.

Generic image for table
Table II.

Relative energies of the low-lying isomers of CuSin (n = 4–18) as well as their VDEs and ADEs obtained by DFT calculations (B3LYP/6-311+G(d)). The isomers labeled in bold are the most probable isomers in the experiment.

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/content/aip/journal/jcp/136/10/10.1063/1.3692685
2012-03-14
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photoelectron spectroscopy and density functional calculations of CuSin− (n = 4–18) clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692685
10.1063/1.3692685
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