Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3668085
Keywords
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Funding
- Spanish MEC [FIS2011-65702-C02-01]
- ACI-Promociona [ACI2009-1036]
- Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07]
- European Research Council [267374, 207441]
- Barcelona Supercomputing Center
- Red Espanola de Supercomputacion, SGIker ARINA (UPV/EHU)
- Transnational Access Programme HPC-Europe++
- CNS-Ipicyt, Mexico
- CINECA
- UPV/EHU
- CONACyT Mexico [J-152153-F]
- TAMU-CONACyT
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Atomic clusters of TiO2 are modeled by means of state-of-the-art techniques to characterize their structural, electronic and optical properties. We combine ab initio molecular dynamics, static density functional theory, time-dependent density functional theory, and many body techniques, to provide a deep and comprehensive characterization of these systems. TiO2 clusters can be considered as the starting seeds for the synthesis of larger nanostructures, which are of technological interest in photocatalysis and photovoltaics. In this work, we prove that clusters with anatase symmetry are energetically stable and can be considered as the starting seeds to growth much larger and complex nanostructures. The electronic gap of these inorganic molecules is investigated, and shown to be larger than the optical gap by almost 4 eV. Therefore, strong excitonic effects appear in these systems, much more than in the corresponding bulk phase. Moreover, the use of various levels of theory demonstrates that charge transfer effects play an important role under photon absorption, and therefore the use of adiabatic functionals in time dependent density functional theory has to be carefully evaluated. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3668085]
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