Crystallographic, vibrational modes and optical properties data of alpha-DIPAB crystal

被引：13

作者：

Alsaad, Ahmad ^{[1
]}

Marin, Chris M. ^{[2
]}

Alaqtash, Nabil ^{[3
]}

Chao, Hsien-Wen ^{[4
]}

Chang, Tsun-Hsu ^{[4
]}

Cheung, Chin Li ^{[2
]}

Ahmad, A. ^{[1
]}

Qattan, I. A. ^{[6
]}

Sabirianov, RenatF. ^{[5
]}

机构：

[1] Jordan Univ Sci & Technol, Dept Phys Sci, POB 3030, Irbid 22110, Jordan

[2] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

[3] Hashemite Univ, Dept Phys, POB 330127, Zarqa, Jordan

[4] Natl Tsing Hua Univ, Dept Phys, Hsinchu 300, Taiwan

[5] Univ Nebraska, Dept Phys, Omaha, NE 68182 USA

[6] Khalifa Univ Sci & Technol, Dept Phys, POB 127788, Abu Dhabi, U Arab Emirates

来源：

DATA IN BRIEF | 2018年 / 16卷

基金：

美国国家科学基金会;

关键词：

Powder X-ray diffraction; Density functional theory; Van der Waals interactions; Vibrational modes; Bromine deficient samples; GGA approximation; HSE06 hybrid functionals;

D O I：

10.1016/j.dib.2017.11.074

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The Crystallographic data of the alpha-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 ideal alpha-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 alpha-DIPAB in the energy window of (0-12) eV. (C) 2017 The Authors. Published by Elsevier Inc.

引用

页码：667 / 684

页数：18

共 19 条

[1] Effect of bromine deficiency on the lattice dynamics and dielectric properties of alpha-phase diisopropylammonium bromide molecular crystals [J].