DFT calculations of vibrational spectra and nonlinear optical properties for MgO nanotube clusters |
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Authors: | Liang Chen Can Xu Xiao-Fang Zhang |
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Institution: | aKey Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 73000, China |
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Abstract: | The IR and Raman spectra, nonlinear optical properties of MgO nanotube clusters are studied by density-functional theory at B3LYP/6-31G(d) level. The IR spectra are match closely to those in the corresponding MgO cluster and bulk materials. The strongest peaks of the IR spectra are located in the range from 650 to 750 cm−1. The Raman spectra are very sensitive to structural variations in MgO clusters, and redshift of vibrational frequency is observed in Raman spectra as increasing cluster length. The motion of the strongest peaks in spectra is discussed. The total dipole moment and the first hyperpolarizabilities oscillate between zero and a constant when the layer is grown for the layer dependence of symmetry in MgO nanotube clusters. |
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Keywords: | Density-functional theory Vibrational spectra Nonlinear optical property MgO nanotube cluster |
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