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Characterization of TiO_2 atomic crystals for nanocomposite materials oriented to optoelectronics

机译：面向光电子学的纳米复合材料的TiO_2原子晶体的表征

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摘要

Atomic clusters (TiO2)_n are studied by means of state of the art techniques for structural, electronic and optical properties. We combine molecular dynamics, density functional theory and time dependent density functional theory to provide a deep and comprehensive characterization of the system. Atomic clusters can be considered the starting seeds for the synthesis of larger nanostructures of technological interest. Also, given the complexity of the material itself, a clear theoretical description of its basic properties provides interesting results both from the solid state physics and chemistry point of view.
机译：通过有关结构，电子和光学性质的最新技术研究了原子团簇（TiO2）_n。我们结合分子动力学，密度泛函理论和时间依赖性密度泛函理论，对系统进行了深入而全面的表征。原子团簇可以被认为是合成具有技术意义的较大纳米结构的起始种子。同样，鉴于材料本身的复杂性，从固态物理学和化学的角度来看，对其基本性质的清晰理论描述也提供了有趣的结果。

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  • 来源
    《Optical and quantum electronics》 |2012年第5期|p.291-296|共6页
  • 作者

    L. Chiodo; A. Massaro; S. Laricchia; F. Delia Sala; R. Cingolani; M. Salazar; A. H. Romero; A. Rubio;

  • 作者单位

    Center for Biomolecular Nanotechnologies, IIT Istituto Italiano di Tecnologia, Via Barsanti,Arnesano, 73010 Lecce, Italy;

    Center for Biomolecular Nanotechnologies, IIT Istituto Italiano di Tecnologia, Via Barsanti,Arnesano, 73010 Lecce, Italy;

    Center for Biomolecular Nanotechnologies, IIT Istituto Italiano di Tecnologia, Via Barsanti,Arnesano, 73010 Lecce, Italy;

    Center for Biomolecular Nanotechnologies, IIT Istituto Italiano di Tecnologia, Via Barsanti,Arnesano, 73010 Lecce, Italy;

    Center for Biomolecular Nanotechnologies, IIT Istituto Italiano di Tecnologia, Via Barsanti,Arnesano, 73010 Lecce, Italy;

    CINVESTAV, Unidad Queretaro, Libramiento Norponiente 2000, 76230 Real de Juriquilla,Queretaro, Mexico;

    CINVESTAV, Unidad Queretaro, Libramiento Norponiente 2000, 76230 Real de Juriquilla,Queretaro, Mexico;

    Nano-Bio Spectroscopy group and ETSF Scientific Development Centre, Centra de Fisica de Materiales CSIC-UPV/EHU- MPC and DIPC, Dpto. Fisica de Materiales, Universidad del Pais Vasco,Av. Tolosa 72, 20018 San Sebastian, Spain;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    component; ab-initio excited states; atomic clusters;

    机译：零件;从头开始的激发态;原子团簇;

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