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Vibrational and structural properties of amorphous n-butanol: A complementary Raman spectroscopy and X-ray diffraction study
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10.1063/1.4808159
/content/aip/journal/jcp/138/21/10.1063/1.4808159
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/21/10.1063/1.4808159
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Low-wavenumber Raman susceptibility of n-butanol at 100 K and 300 K. The fitting procedure of the reduced intensity at 300 K is plotted in the inset, with the determination of relaxational and vibrational contributions to the spectrum.

Image of FIG. 2.
FIG. 2.

High-wavenumber spectrum of n-butanol plotted at 100 K (glassy state) and 300 K (liquid state), composed of intramolecular CH (ν) and OH (ν) stretching bands. The inset corresponds to a zoom of the OH stretching region to clearly show the different band shapes at 100 and 300 K. The OH stretching spectrum of the crystal at 100 K was added in the inset, for comparing H-bonding in glassy, liquid, and crystalline states. Its intensity was divided by 5 for clarity.

Image of FIG. 3.
FIG. 3.

Temperature dependence of the wavenumber corresponding to the maximum of Raman susceptibility. The dashed line is a guide for the eyes, to highlight the change in the (T)-behavior below T.

Image of FIG. 4.
FIG. 4.

Temperature dependence of the ()/ -plot used to show the deviation of () from the behavior, and considered as the Boson peak. The temperature dependence of the wavenumber of the Boson peak, (T), is shown in the inset.

Image of FIG. 5.
FIG. 5.

Temperature dependence of the QES intensity, IQES. The temperature dependence of 1/I (circles) is plotted against T/T, with the fitting curve (line) corresponding to the VFT function exp[A×T/(T−T)] with A = 6.7 ± 0.1 and T = 45 K.

Image of FIG. 6.
FIG. 6.

Temperature dependence of the intramolecular OH stretching spectrum.

Image of FIG. 7.
FIG. 7.

Temperature dependence of the wavenumber of both OH stretching bands.

Image of FIG. 8.
FIG. 8.

Temperature dependence of the integrated intensity of (a) ν(OH⋯O) and (b) ν(OH⋯H) stretching bands.

Image of FIG. 9.
FIG. 9.

Temperature dependence of the X-ray diffraction pattern of amorphous n-butanol in the 0.2–1.9 Q-range. The X-ray intensity was normalized by the intensity maximum of the FSDP. A zoom of the low-Q region is displayed in the inset to show the influence of temperature on the position and width of the FSDP.

Image of FIG. 10.
FIG. 10.

Temperature dependence of the FSDP parameters; (a) position of intensity maximum: Q(T), (b) full width at half maximum: FWHM(T).

Image of FIG. 11.
FIG. 11.

Time dependence of the X-ray diffraction pattern during the isothermal transformation of the undercooled liquid into the glacial state at 120 K.

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/content/aip/journal/jcp/138/21/10.1063/1.4808159
2013-06-07
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vibrational and structural properties of amorphous n-butanol: A complementary Raman spectroscopy and X-ray diffraction study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/21/10.1063/1.4808159
10.1063/1.4808159
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