Repositorio
Institucional

Aguilera-Granja, F.

Aguilera-del-Toro, R. H.#Vogel, E. E.

Structural and electronic properties of (TiO2)N nanowires: A density functional theory investigation

PERGAMON-ELSEVIER SCIENCE LTD

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

en

We studied the structural, energetics, and electronic properties of free-standing (TiO2)(N) nano-wires with different cross sections. The DFT SIESTA code is used with the PBE form of the GGA to the exchange and correlation to relax the structures following standard protocols. The (TiO2)(N) nanowires considered are of two different forms: i) built by uniform linear superposition of regular blocks with different cross sections of Ti atoms (2, 3 and 4) based on the ground state cluster reported in the literature for (TiO2), ii) built by the superposition of any of the three basic following low-energy clusters recently reported in the literature: by Zheng-Wang, or by Aguilera-Granja, or by Salazar-Villanueva and their respective coworkers. Our results prove that in general prolate-like nanowires are stable in a variety of forms. This property allows us to define families according to their characteristics building blocks or cross sections along the direction of growth. All of these linearly grown objects are energetically stable and they could be essentially grown to any length. However, the electronic properties vary enormously among the different families and within the families the length of the particle serves as a modulating parameter to control their properties. In this way a variety of systems going from insulators to conductors with some intermediate semiconductor characters could be found. Their polarities also present changing properties which can be controlled by the geometrical parameters. All in all these tiny particles appear as systems that could be tuned to a desired electronic behavior by choosing the appropriate building block, direction of growth and length of the chain.

Artículo original

We acknowledge the comments and discussions with Prof. A. Vega and L.C. Balbas. R.H.A.T acknowledges financial support from CONACyT Mexico, scholarship 415121 and the financial support of the Universidad de Valladolid. Partial support from the following Chilean sources is acknowledged: FONDECYT under contract 1150019, and Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia (Chile) through the Center for Development of Nanoscience and Nanotechnology (CEDENNA, Contract FB0807). We also acknowledge to J. Limon for computational support.

Agradecemos los comentarios y las discusiones con el Prof. A. Vega y L.C. Balbas. R.H.A.T. agradece el apoyo financiero de CONACyT México, beca 415121, y el apoyo financiero de la Universidad de Valladolid. Se agradece el apoyo parcial de las siguientes fuentes chilenas: FONDECYT, contrato 1150019, y Financiamiento Basal para Centros Científicos y Tecnológicos de Excelencia (Chile), a través del Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA, contrato FB0807). También agradecemos a J. Limon por el apoyo computacional.

10.1016/j.jpcs.2018.03.043

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DFT calculations# Structure# Electronic, and energetic properties# Transition-metal clusters# Oxides

http://dx.doi.org/10.1016/j.jpcs.2018.03.043

Chemistry, Multidisciplinary# Physics, Condensed Matter

cálculos DFT# Estructura# Propiedades electrónicas y energéticas# Grupos de metales de transición# Óxidos

Física de la Materia Condensada

Nanomateriales (Producción y Propiedades)

Nanoprocesos (Aplicaciones a nanoescala)

WOS:000432765100022

Structural and electronic properties of (TiO₂)<i>_N</i> nanowires: A density functional theory investigation

Artículo original

version publicada

PERGAMON-ELSEVIER SCIENCE LTD

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Química Multidisciplinaria# Física, Materia Condensada

0022-3697

en

CONACyT 415121#Universidad de Valladolid#ANID FONDECYT 1150019#ANID CEDENNA FB0807

CONACyT Mexico 415121

Universidad de Valladolid

ANID FONDECYT 1150019

CEDENNA FB0807

We acknowledge the comments and discussions with Prof. A. Vega and L.C. Balbas. R.H.A.T acknowledges financial support from CONACyT Mexico, scholarship 415121 and the financial support of the Universidad de Valladolid. Partial support from the following Chilean sources is acknowledged: FONDECYT under contract 1150019, and Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia (Chile) through the Center for Development of Nanoscience and Nanotechnology (CEDENNA, Contract FB0807). We also acknowledge to J. Limon for computational support.

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