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Tetragonal alotrópico de los elementos del grupo 14

Zhisheng Zhao1, Fei Tian, Xiao Dong

  • 1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao, China.

Journal of the American Chemical Society
|July 19, 2012
PubMed
Resumen

Los investigadores descubrieron computacionalmente un nuevo alotróp tetragonal (T12) en los elementos del grupo 14 como el carbono, el silicio y el germanio. Esta estructura enlazada sp(3) explica fases experimentales previamente desconocidas y sugiere una nueva ruta de síntesis.

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Área de la Ciencia:

  • Ciencia de los materiales Ciencia de los materiales.
  • Química computacional es la química computacional.
  • Física del estado sólido Física del estado sólido

Sus antecedentes:

  • Los elementos del grupo 14 (carbono, silicio, germanio) exhiben diversos alótropos estables y metestables con importantes aplicaciones industriales.
  • El descubrimiento en curso de nuevos alótropos para estos elementos sigue siendo un área clave de interés científico.

Objetivo del estudio:

  • Descubrir computacionalmente nuevos alótropos de los elementos del grupo 14.
  • Caracterizar las propiedades estructurales y de unión de los alótropos recién identificados.
  • Proporcionar explicaciones para los datos experimentales existentes y proponer nuevas vías de síntesis.

Principales métodos:

  • Empleó una búsqueda estructural de enjambre de partículas para explorar posibles alótropos.
  • Utilizó métodos computacionales para determinar las propiedades estructurales, de enlace y termodinámicas.
  • Se analizaron datos experimentales incluyendo espaciados d y espectros de Raman.

Principales resultados:

  • Descubrió un nuevo alotrópico tetragonal (T12) común al carbono, el silicio y el germanio, que presenta enlaces sp(3) y anillos helicoidales interconectados de seis, cinco y siete miembros.
  • La estructura de T12 exhibe una estabilidad termodinámica favorable en comparación con otros conocidos alotrópicos sp.
  • El polimorfo T12 explica con éxito los espaciados d experimentales de los espectros metastables de germanio y Raman del silicio-XIII.

Conclusiones:

  • El alótropo T12 descubierto por computación proporciona una explicación estructural para las fases experimentales previamente enigmáticas del silicio y el germanio.
  • Se propone una ruta de síntesis experimental viable para la fase T12 a través de la descompresión de las fases de alta presión Si-II o Ge-II.
  • Este descubrimiento amplía el paisaje alotrópico conocido de los elementos del Grupo 14 y ofrece vías para el diseño y la síntesis de materiales futuros.