期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 137, 期 -, 页码 1235-1243出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2014.08.150
关键词
Organic-inorganic; Zero-dimensional quantum dots; Absorption; DFT
类别
A new organic-inorganic material, diethylenetriammonium hexabromobismuthate (C4H16N3)BiBr6, was synthesized and characterized by X-ray diffraction, infrared absorption, Raman spectroscopy scattering and optical absorption. The crystal lattice is composed of discrete [BiBr6] anions surrounded by diethylenetriammonium cations. The title compound crystallizes in the non-centro-symmetric space group P2(1)2(1)2(1) of orthorhombic system. Theoretical calculations were performed using density functional theory (DFT) at B3LYP/LanL2DZ level of theory for studying the molecular structure, vibrational spectra and non-linear optical (NLO) properties of the investigated molecule in the ground state. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. The results also show that the title compound might have important NLO behavior and can be a potential new nonlinear optical (NLO) material of interest. (C) 2014 Elsevier B.V. All rights reserved.
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