Hollow structures of TinOm systems with m approximate to 2n: A density functional theoretical study
| Primer Autor |
Montejano-Carrizales, Juan Martin
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| Co-autores |
Aguilera-Granja, F.
Vogel, E. E.
Escrig, Juan
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| Título |
Hollow structures of TinOm systems with m approximate to 2n: A density functional theoretical study
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| Editorial |
PERGAMON-ELSEVIER SCIENCE LTD
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| Revista |
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
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| Lenguaje |
en
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| Resumen |
We performed density-functional-theoretical calculations of almost stoichiometric structures of hollow cages of TinOm systems with m approximate to 2n. We study the stability of TinOm hollow particles of different sizes and shapes for systems between 80 and 110 atoms using the binding energy as stability criterion. These cages could be useful in electrochemiluminescenece sensors, energy systems, encapsulation of beauty ingredients, and even in biomedical applications. Our results suggest the possible existence of such structures in a great variety of geometrical shapes with small binding energy differences among them, thus presenting a very dense spectrum of possible metastable configurations. Different initial seeds converge to the same final structures, which is also a signature for stability. These results are along the line of experiments in larger size systems, which demonstrate the feasibility of these structures without apparent size limitations.
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| Tipo de Recurso |
artículo original
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| Description |
Two of us E.V. and J.E. acknowledge support from the following Chilean sources is acknowledged: Fondecyt (Chile) under contracts 1190036 and 1200302 respectively, and Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia (Chile) through the Center for Development of Nanoscience and Nanotechnology (CEDENNA, Conicyt Contract AFB180001). We also acknowledge to Jos ' e Lim ' on (IF-UASLP in M ' exico) for its invaluable computational support.
Dos de nosotros E.V. y J.E. reconocen el apoyo de las siguientes fuentes chilenas: Fondecyt (Chile) bajo los contratos 1190036 y 1200302 respectivamente, 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 Conicyt AFB180001). También agradecemos a José 'e Lim' on (IF-UASLP en México) por su invaluable apoyo computacional.
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| doi |
10.1016/j.jpcs.2022.110646
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| Formato Recurso |
PDF
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| Palabras Claves |
DFT calculations
Structural properties
Electronic properties
Oxides transition metal clusters
TITANIUM-DIOXIDE
PHOTOCATALYTIC ACTIVITY
SPHERES
PERFORMANCE
CARBON
ELECTROCHEMILUMINESCENCE
NANOSPHERES
NANOTUBES
COMPOSITE
ENERGY
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| Ubicación del archivo | |
| Categoría OCDE |
Química Multidisciplinaria
Física
Materia Condensada
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| Materias |
Cálculos DFT
Propiedades estructurales
Propiedades electrónicas
Agrupaciones de metales de transición de óxidos
DIÓXIDO DE TITANIO
ACTIVIDAD FOTOCATALÍTICA
ESFERAS
RENDIMIENTO
CARBONO
ELECTROQUIMILUMINESCENCIA
NANOESFERAS
NANOTUBOES
COMPUESTO
ENERGÍA
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| Título de la cita (Recomendado-único) |
Hollow structures of TinOm systems with m approximate to 2n: A density functional theoretical study
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| Identificador del recurso (Mandatado-único) |
artículo original
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| Versión del recurso (Recomendado-único) |
version publicada
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| Condición de la licencia (Recomendado-repetible) |
0
|
| Derechos de acceso |
metadata
|
| Access Rights |
metadata
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| Referencia del Financiador (Mandatado si es aplicable-repetible) |
ANID-FONDECYT 1190036
ANID-FONDECYT 1200302
CONICYT AFB180001
ANID FONDECYT 1190036
ANID FONDECYT 1200302
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| Id de Web of Science |
WOS:000777863100006
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cienciaabierta.ufro.cl
ciencia.abierta@ufrontera.cl