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Towards an accurate description of the electronic properties of the biphenylthiol/gold interface: The role of exact exchange
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10.1063/1.3271393
/content/aip/journal/jcp/131/23/10.1063/1.3271393
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/23/10.1063/1.3271393

Figures

Image of FIG. 1.
FIG. 1.

Chemical structures of biphenyl on the cluster model: (a) top view and (b) side view. (c) Chemical drawing of the organic adsorbates.

Image of FIG. 2.
FIG. 2.

Adsorption induced changes of the electron density (see text for the exact definition of ) for the mercaptobiphenyl computed at the PBE level using the def-TZVP and a reference basis set (see text). Atomic positions are indicated as black circles. Sulfur is at 0 position. The vertical line indicates (see text for details).

Image of FIG. 3.
FIG. 3.

Adsorption induced changes of the electron density (see text for the exact definition of ) for the mercaptobiphenyl on three different gold cluster models (, , and ). Atomic positions are indicated as black circles. Sulfur is at 0 position. The vertical line indicates (see text for details).

Image of FIG. 4.
FIG. 4.

Density of states for Au bulk, the Au(111) slab and its projection on the surface atoms of the first layer [Au(111) Surf.] and three finite clusters of increasing dimensions (, , and ). The Fermi level is at zero energy and the intensities have been normalized to the first peak (about −2.0 eV).

Image of FIG. 5.
FIG. 5.

Adsorption induced changes of the electron density (see text for the exact definition of ) for the mercaptobiphenyl on for different exchange-only methods. Atomic positions are indicated as black circles. Sulfur is at 0 position. The vertical line indicates (see text for details).

Image of FIG. 6.
FIG. 6.

Charge transfer as a function of the integration starting position, in the interface region, for different exchange-only methods. In the lower panel the LHF density averaged in the directions perpendicular to the -axis is reported. Also reported are the position of atoms (circles) and of the minimum .

Image of FIG. 7.
FIG. 7.

DOS of isolated molecule (left), molecule bound to the gold cluster (center-left), cluster bound to the molecule (center-right), and isolated cluster (right) for the different exchange-only methods. The numbers reported in each subpanel represent from left to right, (see text).

Image of FIG. 8.
FIG. 8.

DOS (and frontier molecular orbitals as insets) of the isolated (left) and bound (right) molecule from B88 and LHF calculations. The contribution of the sulfur atom is also reported (in blue).

Image of FIG. 9.
FIG. 9.

Adsorption induced changes of the electron density (see text for the exact definition of ) for the mercaptobiphenyl on . Atomic positions are indicated as black circles. Sulfur is at 0 position.

Image of FIG. 10.
FIG. 10.

DOS of isolated molecule (left), molecule bound to the gold cluster (center-left), cluster bound to the molecule (center-right), and isolated cluster (right) for PBE and PBE0 calculations.

Tables

Generic image for table
Table I.

Dipole moments (total, cluster, and molecule) and the bond dipole for mercaptobiphenyl and aminobiphenyl on for different exchange-only methods. All values are given in atomic units .

Generic image for table
Table II.

Computed charge transfer , difference in HOMO energies between the isolated cluster and molecule , and difference in chemical potential for different exchange-only methods. The chemical potential of the isolated molecule and cluster is also reported. The is in fractions of elementary charge , other values are in eV.

Generic image for table
Table III.

Dipole moments , bond dipole , charge transfer , difference in HOMO energies , and difference in chemical potential for mercaptobiphenyl and aminobiphenyl on , for BLYP, B3LYP, PBE, and PBE0 functionals. Dipole moments are given in atomic units, is expressed in fraction of elementary charge , and other values are given in eV.

Generic image for table
Table IV.

Difference between the dipole moments calculated with and without correlation at different levels of theory. In the last column the variation of is reported. All values are in atomic units.

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/content/aip/journal/jcp/131/23/10.1063/1.3271393
2009-12-15
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Towards an accurate description of the electronic properties of the biphenylthiol/gold interface: The role of exact exchange
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/23/10.1063/1.3271393
10.1063/1.3271393
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