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Estabilidad al aire y tipo de portador en conductividad M3(Hexaaminobenzeno) 2, (M = Co, Ni, Cu)
Allison C Hinckley1, Jihye Park1, Joseph Gomes2
1Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.
Journal of the American Chemical Society
|June 2, 2020
Resumen
El cambio de iones metálicos en marcos orgánicos metálicos (MOF) tiene un impacto significativo en su conductividad eléctrica y estabilidad al aire. Esta investigación ofrece ideas para diseñar MOFs estables y conductores al considerar las interacciones d-orbitales de iones metálicos.
Área de la Ciencia:
- Ciencias de los materiales
- Química del estado sólido
- Nanotecnología
Sus antecedentes:
- Las estructuras metálicas orgánicas (MOF) ofrecen propiedades electrónicas sintonizables.
- Comprender la influencia de los iones metálicos en la conductividad de los MOF es crucial para el desarrollo de nuevos materiales electrónicos.
Objetivo del estudio:
- Investigar el efecto de los diferentes iones metálicos (Co, Ni, Cu) en las propiedades de transporte eléctrico y la estabilidad al aire de los MOF a base de hexaaminobenzeno (HAB).
- Para aclarar la relación entre la identidad de los iones metálicos, la estructura electrónica y el rendimiento del material.
Principales métodos:
- Síntesis de las series de MOF M-HAB (M = Co, Ni, Cu).
- Mediciones de la conductividad eléctrica en condiciones atmosféricas variables.
- Análisis computacional que incluye la estructura de la banda, la densidad parcial de los estados y la transferencia de carga.
Principales resultados:
- La conductividad eléctrica y el tipo de portador están profundamente influenciados por el ion metálico.
- El Co-HAB y el Cu-HAB exhiben conducción de tipo n, mientras que el Ni-HAB es ambipolar y sensible al medio ambiente.
- La estabilidad del aire está vinculada a la ocupación y orientación de los iones metálicos d-orbitales, no solo al nivel LUMO.
Conclusiones:
- La identidad de los iones metálicos es un factor clave en el diseño de MOF conductores y estables al aire.
- La interacción entre los orbitales d metálicos y los ligandos dicta la estabilidad del aire en estos MOF de tipo n.
- Este estudio proporciona una base para el diseño racional de MOF electrónicos avanzados.
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