Size-dependent electronic structure of rutile TiO2 quantum dots

Sahoo, Suman Kalyan; Pal, Sougata; Sarkar, Pranab; Majumder, Chiranjib

doi:10.1016/j.cplett.2011.09.047

Cited by 21 publications

(11 citation statements)

References 28 publications

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“…Equation (2) explains that E ( r ) strictly senses the size of Q-size TiO 2 and the difference in crystal structure. Recently, these results have been supported by first-principles simulations343536. The sensibility is beneficial to detect the crystal-nucleus-scale phenomena after the thermal treatment.…”

mentioning

confidence: 72%

Metastability of anatase: size dependent and irreversible anatase-rutile phase transition in atomic-level precise titania

Satoh

Nakashima

Yamamoto

2013

Sci Rep

109

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Since crystal phase dominantly affects the properties of nanocrystals, phase control is important for the applications. To demonstrate the size dependence in anatase-rutile phase transition of titania, we used quantum-size titania prepared from the restricted number of titanium ions within dendrimer templates for size precision purposes and optical wave guide spectroscopy for the detection. Contrary to some theoretical calculations, the observed irreversibility in the transition indicates the metastablity of anatase; thermodynamics cannot explain the formation of metastable states. Therefore, we take into account the kinetic control polymerization of TiO6 octahedral units to explain how the crystal phase of the crystal-nucleus-size titania is dependent on which coordination sites, cis- or trans-, react in the TiO6 octahedra, suggesting possibilities for the synthetic phase control of nanocrystals. In short, the dendrimer templates give access to crystal nucleation chemistry. The paper will also contribute to the creation of artificial metastable nanostructures with atomic-level precision.

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mentioning

confidence: 72%

Metastability of anatase: size dependent and irreversible anatase-rutile phase transition in atomic-level precise titania

Satoh

Nakashima

Yamamoto

2013

Sci Rep

109

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“…TiO 2 is also studied extensively as a prototype material for the surface science of metal oxides, including, for example, many studies of surface morphology, stability, and molecular adsorption . Recent computational studies of TiO 2 include calculations of both periodic surfaces and finite clusters models . A large number of titanium dioxide cluster studies focus on investigation of geometry and electronic structure of neutral or charged clusters up to 10 TiO 2 units .…”

Section: Introductionmentioning

confidence: 99%

“…The work presented here expands on a scheme involving stoichiometric clusters, which excludes unphysical low coordination for all cluster atoms and suppresses charge and dipole imbalances . Also, there have been several attempts to model electronic and geometrical properties of TiO 2 clusters in solution …”

Section: Introductionmentioning

confidence: 99%

Emerging polymorphism in nanostructured TiO₂: Quantum chemical comparison of anatase, rutile, and brookite clusters

Galynska

Persson

2013

Int. J. Quantum Chem.

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Density functional theory (DFT) and time-dependent DFT calculations have been performed on a set of 34 titanium dioxide clusters ((TiO2) n with n 125) to investigate structural and electronic properties of nanostructured TiO 2 (nano-TiO 2 ) materials. The investigated clusters include models of the three low-energy polymorphic forms of TiO 2 anatase, rutile, and brookite. A systematic comparison of clusters of increasing size show clear trends for emerging bulk properties in the investigated systems as the surface-to-bulk ratio changes from small clusters dominated by undercoordinated surface atoms to more realistic model nano-crystals with significant bulk components. Differences and similarities in terms of atomic coordination, structural stability, and electronic properties for the three different polymorphic forms of nano-TiO 2 are discussed. The calculations provide evidence for emerging polymorphism with increasing cluster sizes so that the different TiO 2 forms can be clearly distinguished based on structural characteristics associated with the local bonding environment of the constituent atoms.

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“…The current studies on the bulk and nanomaterials show that the electronic properties can be controlled by external (Neto et al 2009;Novoselov et al 2004;Im et al 2010;Goerbig 2011;Zou et al 2012) or internal effects (Sahoo et al 2011;Koksal et al 2011). As an example on internal effects, recent studies proved that the absorption spectrum of a quantum dot is strongly dependent on its radius (Sahoo et al 2011;Koksal et al 2011).…”

Section: Introductionmentioning

confidence: 99%

“…As an example on internal effects, recent studies proved that the absorption spectrum of a quantum dot is strongly dependent on its radius (Sahoo et al 2011;Koksal et al 2011). The external effects can be electric, magnetic, electromagnetic fields or pressure and temperature.…”

Section: Introductionmentioning

confidence: 99%

Temperature dependent electronic properties of bulk Aluminium system

Köksal¹,

Çelik²,

Koç³

2015

Bitlis Eren University Journal of Science and Technology

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We investigate the possibility of controlling the electronic structure of the bulk aluminium material by given thermal energy to the system. As a bulk material, the structure and optical properties of the aluminium are well known in the literature. Its thermal dependent structural change has also been investigated many times. However, up to the best of our knowledge the relationship between the electronic properties, mechanical structure and some phase transitions of the aluminium due to the thermal energy pumping to the system has not been analyzed in detail. We show that the band structure of aluminium is strongly dependent on the thermal energy obtained by the system and on the phase transitions.

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Size-dependent electronic structure of rutile TiO2 quantum dots

Cited by 21 publications

References 28 publications

Metastability of anatase: size dependent and irreversible anatase-rutile phase transition in atomic-level precise titania

Metastability of anatase: size dependent and irreversible anatase-rutile phase transition in atomic-level precise titania

Emerging polymorphism in nanostructured TiO₂: Quantum chemical comparison of anatase, rutile, and brookite clusters

Temperature dependent electronic properties of bulk Aluminium system

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Size-dependent electronic structure of rutile TiO2 quantum dots

Cited by 21 publications

References 28 publications

Metastability of anatase: size dependent and irreversible anatase-rutile phase transition in atomic-level precise titania

Metastability of anatase: size dependent and irreversible anatase-rutile phase transition in atomic-level precise titania

Emerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clusters

Temperature dependent electronic properties of bulk Aluminium system

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Emerging polymorphism in nanostructured TiO₂: Quantum chemical comparison of anatase, rutile, and brookite clusters