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Electronic structure and transport properties of early transition metal tripledeckers
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10.1063/1.3524535
/content/aip/journal/jcp/134/1/10.1063/1.3524535
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/1/10.1063/1.3524535

Figures

Image of FIG. 1.
FIG. 1.

Optimized structures of CpBzM tripledeckers M = Sc, Ti, V. Singlet state and the lowest energy high-spin state are shown.

Image of FIG. 2.
FIG. 2.

Molecular orbitals of CpBzM tripledeckers M = Sc, Ti, V (the lowest energy states are only shown). The respective degeneracies and energies in electron volts are given in parentheses.

Image of FIG. 3.
FIG. 3.

Electronic states of CpBzM tripledeckers M = Sc, Ti, V. Electron occupancies in all high-spin and low-spin states are shown.

Image of FIG. 4.
FIG. 4.

Two probe setup for transport studies of the tripledeckers.

Image of FIG. 5.
FIG. 5.

Transmission spectrum along with MPSH eigenvalues of (singlet) in a two probe setup. MPSH energies are plotted as vertical line: up-spin and cross: down spin. The plots of MPSH states (up-spin) are shown for the two levels closest to the electrode Fermi energy.

Image of FIG. 6.
FIG. 6.

Transmission spectrum along with MPSH eigenvalues of (triplet) in a two probe setup. MPSH energies are plotted as vertical line: up-spin and cross: down-spin. The plots of MPSH states (up-spin) are shown for the two levels closest to the electrode Fermi energy.

Image of FIG. 7.
FIG. 7.

Transmission spectra along with MPSH eigenvalues of CpBzV (singlet, triplet, and quintet) in a two probe setup. MPSH energies are plotted as vertical line: up-spin and cross: down-spin cases. The plots of some important MPSH orbitals marked by arrows are also shown.

Image of FIG. 8.
FIG. 8.

I-V characteristic curve for CpBzV (singlet and triplet) in the two probe setup. Up-spin, down-spin, and the total current are shown separately.

Tables

Generic image for table
Table I.

Relative energies(kcal/mol), HOMO-LUMO energy gaps (eV) for different electronic states of CpBzM, (M = Sc, Ti, V).

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/content/aip/journal/jcp/134/1/10.1063/1.3524535
2011-01-07
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure and transport properties of early transition metal tripledeckers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/1/10.1063/1.3524535
10.1063/1.3524535
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