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Probing the electronic and structural properties of doped aluminum clusters: (, Cu, and Au)
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10.1063/1.2805386
/content/aip/journal/jcp/128/2/10.1063/1.2805386
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/2/10.1063/1.2805386

Figures

Image of FIG. 1.
FIG. 1.

Photoelectron spectra of (, Cu, and Au) at and .

Image of FIG. 2.
FIG. 2.

Structures and relative energies of the three low-lying isomers of . Aluminum atoms are larger spheres and in light purple.

Image of FIG. 3.
FIG. 3.

Structures and relative energies of the six low-lying isomers of . Aluminum atoms are shown in light purple.

Image of FIG. 4.
FIG. 4.

Structures and relative energies of the six low-lying isomers of . Aluminum atoms are shown in light purple.

Image of FIG. 5.
FIG. 5.

[(a)–(c)] Simulated spectra of the three low-lying isomers of obtained from BH search.

Image of FIG. 6.
FIG. 6.

[(a)–(f)] simulated spectra of the six low-lying isomers of obtained from BH search.

Image of FIG. 7.
FIG. 7.

[(a)–(f)] simulated spectra of the six low-lying isomer of obtained from BH search.

Image of FIG. 8.
FIG. 8.

(a) Relative energies of different spin states and all the probable transitions for Li, Cu, and Au doped species. The solid dots schematically show the population of (, Cu, and Au) in different spin states. (b) The calculated spectra based on the triplet to doublet state transition in the cases of and .

Tables

Generic image for table
Table I.

Experimental ADE and VDE for (, Cu, and Au) and theoretical VDEs for the lowest energy isomers calculated at the PBEPBE/6-31G(d) level for the Cu and Li doped clusters and PBEPBE/LANL2DZ level for Au doped cluster.

Generic image for table
Table II.

Symmetry, total energy (DFT), relative energy (DFT), and HOMO-LUMO gaps for each of the three low-lying isomers of and the six low-lying isomers of and . The lowest-energy isomers are denoted in bold.

Generic image for table
Table III.

Relative energies (in eV) of the different spin states from DFT-PBE, MP2, and CCSD(T) calculations of all lowest-lying isomers. M denotes the spin multiplicity of the isomer. Spin states with very close energies are highlighted in bold.

Generic image for table
Table IV.

Experimental VDE for the minor isomer in the PES of and ( in Fig. 1) and the calculated VDE with the triplet spin anions.

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/content/aip/journal/jcp/128/2/10.1063/1.2805386
2008-01-11
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Probing the electronic and structural properties of doped aluminum clusters: MAl12− (M=Li, Cu, and Au)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/2/10.1063/1.2805386
10.1063/1.2805386
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