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SCC-DFTB calculation of the static first hyperpolarizability: From gas phase molecules to functionalized surfaces
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10.1063/1.4806259
/content/aip/journal/jcp/138/20/10.1063/1.4806259
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4806259

Figures

Image of FIG. 1.
FIG. 1.

Sketch of the chemical structures. (Top) model donor/acceptor compounds in the Cartesian frame; (bottom) molecular switches where the red arrows represent the long or charge-transfer axis of the molecule. For the species, labels are given for those geometrical parameters that enter into the definition of the bond length alternations.

Image of FIG. 2.
FIG. 2.

SiO supercell (left), magnification (center), and its functionalization (right).

Image of FIG. 3.
FIG. 3.

Potential energy curve along the interring dihedral coordinate of .

Image of FIG. 4.
FIG. 4.

β values as a function of the linker size calculated at the DFTB, HF, MP2, B3LYP, and PBE levels. Lines are guidelines for the eyes.

Image of FIG. 5.
FIG. 5.

Model donor/acceptor molecules (top) and their β values sorted as a function of increasing amplitudes at the MP2 level (bottom).

Image of FIG. 6.
FIG. 6.

Conventions for the spherical coordinates used in the β mapping.

Image of FIG. 7.
FIG. 7.

Static β maps as a function of the ϕ and θ angles. (Top) DFTB calculation, (bottom) model from Eq. (11) .

Tables

Generic image for table
Table I.

Representative optimized bond lengths for molecules and (Å). ⟨BLA⟩ is the average BLA considering all pairs of consecutive single/double or single/triple CC bonds.

Generic image for table
Table II.

Selected optimized geometrical parameters for and (distances in Å, angles in °). The ⟨BLA⟩’s are average bond length alternations characterizing the CC π-conjugated pathway between the donor and the acceptor. Two types of BLAs are distinguished as a function of the types of bonds, BLA = b− or f− and BLA = d− where the bond length labels are defined in Figure 1 .

Generic image for table
Table III.

Molecular electrical properties (in a.u.) for the and molecules with 4 and 6 units linkers. All first principles calculations employed the 6-311G basis set, except CCSD(T) using the 6-31G basis set.

Generic image for table
Table IV.

First hyperpolarizability values (in a.u.) for the and molecules with 2 to 6 units linkers.

Generic image for table
Table V.

First hyperpolarizability values (in a.u.) of the and of the indolino-oxazolidine compound calculated at the SCC-DFTB level for different electric field directions with respect to the molecular frame (see Figure S1 of the supplementary material for the definition of these directions).

Generic image for table
Table VI.

Electrical properties of the isolated/adsorbed molecular switch at the SCC-DFTB level, with the electric field oriented along the C–O/Si direction for the isolated compounds, and along the direction for the adsorbed ones [a.u.].

Generic image for table
Table VII.

First hyperpolarizability values of the different fragments of the functionalized SiO surface, and comparison with the whole system [a.u.].

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/content/aip/journal/jcp/138/20/10.1063/1.4806259
2013-05-29
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: SCC-DFTB calculation of the static first hyperpolarizability: From gas phase molecules to functionalized surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4806259
10.1063/1.4806259
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