Table 1 The calculated adsorption energies Eads (eV), selected bond lengths (r in Å) and bond distances (d in Å) for the five most stable adsorbed structures of model dyes without cyano (A series) and with cyano group (B series) on the TiO2 anatase (101) surface.

From: Revealing the influence of Cyano in Anchoring Groups of Organic Dyes on Adsorption Stability and Photovoltaic Properties for Dye-Sensitized Solar Cells

Parameters

Adsorption Configurations

A1

A2

A3

A4

A5

B1

B2

B3

B4

B5

Eads

−1.36

−1.41

−1.19

−1.15

−1.37

−1.36

−1.38

−1.16

−1.54

−1.61

rO-Ti5c

2.105

2.115

2.065, 2.043

2.159

2.085

2.137

2.159

2.080, 2.101

2.346

2.025

dN…Ti5c/rN-Ti5c

—

—

—

—

—

4.482

3.945

5.040

2.334

2.264

dH…O2c/rH-O2c

1.663

1.798

0.976

—

1.737

1.651

1.849

0.976

—

1.062

dO…H/ rO-H

1.015

1.005

—

0.983

1.009

1.021

1.007

—

0.983

1.500

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