کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6597425 | 1423852 | 2018 | 26 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Crystallographic, vibrational modes and optical properties data of α-DIPAB crystal
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Crystallographic, vibrational modes and optical properties data of α-DIPAB crystal Crystallographic, vibrational modes and optical properties data of α-DIPAB crystal](/preview/png/6597425.png)
چکیده انگلیسی
The Crystallographic data of the α-DIPAB sample was measured using powder X-ray diffraction (PXRD). The crystal structure was also optimized using density functional based method. The calculations were performed both including van der Waals (vdW) interactions and excluding them to quantify the effects of vdW interaction on the crystal formation. The vibrational modes of DIPAB crystal corresponding to the Bromine deficient samples are calculated and presented. These show the origin of drastic change in dielectric response in Br deficient samples as compared to the ideal stoichiometric DIPAB crystal (Alsaad et al. 2018) [4]. Optical properties of an idealα-DIPAB were calculated using GGA and HSE06 hybrid functional methods implemented in VASP package. We mainly calculated the real and imaginary parts of the frequency-dependent linear dielectric function, as well as the related quantities such as the absorption, reflectivity, energy-loss function, and refractive index of α-DIPAB in the energy window of (0-12) eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Data in Brief - Volume 16, February 2018, Pages 667-684
Journal: Data in Brief - Volume 16, February 2018, Pages 667-684
نویسندگان
Ahmad Alsaad, Chris M. Marin, Nabil Alaqtash, Hsien-Wen Chao, Tsun-Hsu Chang, Chin Li Cheung, A. Ahmad, I.A. Qattan, Renat F. Sabirianov,