Structure Analysis of Disorder in a Molecular Crystal with Terahertz Spectroscopy and Solid-state Density Functional Theory

被引：0

作者：

Zhang, Feng ^{[1
]}

Wang, Houng-Wei ^{[2
]}

Tominaga, Keisuke ^{[1
]}

Hayashi, Michitoshi ^{[2
]}

Sasaki, Tetsuo ^{[3
]}

机构：

[1] Kobe Univ, Mol Photosci Res Ctr, Nada Ku, Kobe, Hyogo 6570013, Japan

[2] Natl Taiwan Univ, Ctr Condensed Matter Sci, 1 Roosevelt Rd,Sec 4, Taipei 10617, Taiwan

[3] Shizuoka Univ, Res Inst Elect, Hamamatsu, Shizuoka 4328011, Japan

来源：

2018 43RD INTERNATIONAL CONFERENCE ON INFRARED, MILLIMETER, AND TERAHERTZ WAVES (IRMMW-THZ) | 2018年

关键词：

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

This work presents a methodology of applying THz spectroscopy to solve one outstanding problem in crystallography the structure analysis of disorder. Form I of diflunisal, which shows atomic occupational disorder, is used for the illustration. Through analyzing the roles played by disordered atoms to THz vibrations, we have retrieved concrete information about the symmetric restrictions on the spatial correlations of disordered atoms and revealed indiscriminate experimental evidence of the existence of explicit correlation patterns.

引用

页数：2

共 50 条

[1] Crystal structure and terahertz spectroscopy of α,α,α′,α′-tetrabromo-p-xylene modeled using solid-state density functional theory
Pellizzeri, Steven
Smith, Tiffany M.
Delaney, Sean P.
Korter, Timothy M.
Zubieta, Jon
JOURNAL OF MOLECULAR STRUCTURE, 2014, 1058 : 265 - 271
[2] Terahertz Spectroscopy and Solid-State Density Functional Theory Calculations of Cyanobenzaldehyde Isomers
Dash, Jyotirmayee
Ray, Shaurnik
Nallappan, Kathirvel
Kaware, Vaibhav
Basutkar, Nitin
Gonnade, Rajesh G.
Ambade, Ashootosh V.
Joshi, Kavita
Pesala, Bala
JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (29): : 7991 - 7999
[3] Terahertz spectroscopy and solid-state density functional theory of oxidizers used in improvised explosives
Witko, Ewelina M.
Korter, Timothy M.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
[4] Time-Domain Terahertz Spectroscopy and Solid-State Density Functional Theory Analysis ofp-Nitrophenol Polymorphs
da Silva, Thiago H.
Rexrode, Neilson R.
King, Matthew D.
JOURNAL OF INFRARED MILLIMETER AND TERAHERTZ WAVES, 2020, 41 (11) : 1337 - 1354
[5] Time-Domain Terahertz Spectroscopy and Solid-State Density Functional Theory Analysis of p-Nitrophenol Polymorphs
Thiago H. da Silva
Neilson R. Rexrode
Matthew D. King
Journal of Infrared, Millimeter, and Terahertz Waves, 2020, 41 : 1337 - 1354
[6] Examination of L-Glutamic Acid Polymorphs by Solid-State Density Functional Theory and Terahertz Spectroscopy
Ruggiero, Michael T.
Sibik, Juraj
Zeitler, J. Axel
Korter, Timothy M.
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (38): : 7490 - 7495
[7] Investigating tautomeric polymorphism in crystalline solids using terahertz spectroscopy and solid-state density functional theory
Delaney, Sean
Korter, Timothy
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
[8] Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory
Motley, Tanieka L.
Allis, Damian G.
Korter, Timothy M.
CHEMICAL PHYSICS LETTERS, 2009, 478 (4-6) : 166 - 171
[9] Noncovalent Interactions in Paired DNA Nucleobases Investigated by Terahertz Spectroscopy and Solid-State Density Functional Theory
King, Matthew D.
Ouellette, Wayne
Korter, Timothy M.
JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (34): : 9467 - 9478
[10] Effect of intermolecular interactions on mixing of intermolecular and intramolecular vibrations: Terahertz spectroscopy and solid-state density functional theory
Zhang, Feng
Wang, Houng-Wei
Tominaga, Keisuke
Hayashi, Michitoshi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253

← 1 2 3 4 5 →