. Author manuscript; available in PMC: 2014 May 16.

Published in final edited form as: J Phys Chem C Nanomater Interfaces. 2013 May 16;117(19):9673–9692. doi: 10.1021/jp311076w

Table 3.

Dynamics of featured electronic transitions, for undoped and doped models. This table sumarizes the rates of computed dynamics. The values for 6’ and 7’ are high since these relaxation channels involve nearly degenerate orbitals.

index	radiative lifetime, τ, ns	hole relax. rate, k_h, ps⁻¹	electron relax. rate k_e, ps⁻¹	energy relax. rate k_x, ps⁻¹
Undoped (100) TiO₂ anatase + H₂O, HO=288
1	7.40	2.1394	NA	2.1394
2	6.54	2.1651	0.9138	3.0789

Ru-doped (100) TiO₂ anatase + H₂O, HO′ = 292
1′	89.07	1.3726	1.3145	2.6871
2′	10.64	1.2185	2.0219	3.2404
3′	7.87	1.9735	1.0590	3.0325
4′	8.94	0.9708	2.0219	2.9927
5′	11.98	0.9848	1.3145	2.2993
6′	179.21	0.9793	48.8368	49.8161
7′	2815.10	1.3726	48.8368	50.2094