Prediction of a novel 10-fold gold coordinated structure in AuIn2 above 10 GPa
文献信息
P. Modak, Ashok K. Verma
A 10-fold gold coordinated tetragonal structure is predicted for AuIn2 above 10 GPa by employing the first-principles crystal structure search method. This structure remains the lowest enthalpy structure up to the highest pressure of this study. Detailed electronic structure analysis is carried out to figure out the underlying factors responsible for the transition. Pressure induced electronic topological transition is found to be one of the main factors behind this transition. Phonon calculations show the softening of TA mode phonons and destruction of the giant Kohn anomaly in close proximity to the transition. Bader charge analysis shows the charge transfer increase from the In to Au atom under pressure. So this study has solved a long-standing structural puzzle of the AuIn2 above 10 GPa. This study is also expected to play an important role in our understanding of the pressure induced metallization of geophysically relevant oxides such as SiO2 and TiO2.
相关文献
Nitroreductase-responsive polymeric micelles based on 4-nitrobenzyl and AIE moieties for intracellular doxorubicin release
Xue-Yi Sun, Ya-Xuan Liang, Cheng-Yan Wu, Quan Tang, Rui Liu, Zhong-Lin Lu, Lan He
DOI: 10.1039/D1PY00232E
Hollow microspherical carbazole-based conjugated polymers by photoinduced step-growth polymerization
Tugba Celiker, Ali Suerkan, Sinem Altinisik, Mert Akgun, Sermet Koyuncu
DOI: 10.1039/D1PY00822F
Heterotellurium-containing macrocycles towards degradable tellurium-functionalized polymers
Jieni Hu, Chuanhao Sun, Siqi Li, Yuan Yuan
DOI: 10.1039/D1PY00703C
Modeling ultrasound-induced molecular weight decrease of polymers with multiple scissile azo-mechanophores
Mathieu A. Ayer, Cheyenne H. Liu, Christoph Weder
DOI: 10.1039/D1PY00420D
Heterobimetallic Au(i)/Y(iii) single chain nanoparticles as recyclable homogenous catalysts
Josina L. Bohlen, Bragavie Kulendran, Hannah Rothfuss, Peter W. Roesky
DOI: 10.1039/D1PY00552A
RAFT polymerisation of trifluoroethylene: the importance of understanding reverse additions
Marc Guerre, Cédric Totée, Gilles Silly, Olinda Gimello, Bruno Améduri, Jean-François Tahon, Rinaldo Poli, Sophie Barrau, Vincent Ladmiral
DOI: 10.1039/D0PY01754J
Nucleobase-monofunctionalized supramolecular poly(l-lactide): controlled synthesis, competitive crystallization, and structural organization
Xing Li, Lingling Ni, Chenxuan Sun, Wenqing Xu
DOI: 10.1039/D1PY00288K
Visible light-degradable supramolecular gels comprising cross-linked polyrotaxanes capped with trithiocarbonate groups
Tae Woong Kang, Atsushi Tamura, Yoshinori Arisaka, Nobuhiko Yui
DOI: 10.1039/D1PY00569C
Hierarchical ordering and multilayer structure of poly(ε-caprolactone) end-functionalized by a liquid crystalline unit: role of polymer crystallization
Wenqing Xu, Xing Li, Wenhua Yuan, Jian Zhou
DOI: 10.1039/D1PY00702E
Cross-linked polyurethane with dynamic phenol-carbamate bonds: properties affected by the chemical structure of isocyanate
Jiaxin Shi, Tianze Zheng, Yao Zhang, Baohua Guo, Jun Xu
DOI: 10.1039/D1PY00157D
您可能还喜欢
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮(CAS号:7652-29-1)应用于哪些行业?
6-氯-2H-1,4-苯并噁嗪-3(4H)-酮主要应用于医药、农药和聚合物等领域。在医药领域,该化合物可用于合成抗菌药物;在农药领域,可用作杀虫剂的中间体;在聚...
活性氧化铝(CAS号:1302-74-5)应用于哪些行业?
活性氧化铝广泛应用于医药、聚合物、传感器、半导体和催化等领域。在医药行业,活性氧化铝用作吸附剂和干燥剂,有助于去除杂质和水分。在聚合物行业,它用作增白剂和抗结块...
什么是硅胶(CAS号:112926-00-8)?
硅胶(Silica gel, pptd.,cryst.-free)是一种无定形、多孔的硅酸盐材料,主要成分为二氧化硅(SiO₂)。其结构由硅氧四面体构成,通过酸...
二乙基甲基一氢硅烷(CAS号:760-32-7)的主要用途是什么?
二乙基甲基一氢硅烷主要用于有机合成、表面处理以及作为溶剂。它还被用作合成其他硅烷化合物的原料,以及在涂料、粘合剂和密封剂中的应用。
在合成中是否有N-花生四烯酰基甘氨酸(CAS号:179113-91-8)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如N-亚油酰基甘氨酸或N-花生二烯酰基甘氨酸。这些替代品在结构上有类似的双键位置,但可能具有不同的物理化...
在合成中是否有1-(4-甲氧基苯基)丙烷-1,2-二酮(CAS号:10557-27-4)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为替代品,例如1-(3-甲氧基苯基)丙烷-1,2-二酮或1-(4-羟基苯基)丙烷-1,2-二酮。这些替代品具有相似的...
N-(4-氨基-1-苄基-3-羟基-5-苯基戊基)-3-甲基-2-(2-氧代四氢嘧啶-1-基)-丁酰胺 5-氧代吡咯烷-2-甲酸(CAS号:192726-06-0)通常如何合成?
该化合物通常通过一系列复杂的有机合成步骤获得。首先,通过芳香族化合物的羟基化反应获得羟基化产物,然后通过酰化反应形成酰胺中间体,最后通过环化反应得到目标产物。常...
(S)-2-氨基-3-喹啉-2-丙酸(CAS号:161513-46-8)的市场或研究趋势如何?
该化合物作为生物活性化合物,尤其是在药物化学领域表现出色。近年来,随着对新型抗炎、抗病毒和抗癌药物的研究增加,其市场和研究趋势持续增长。此外,其在神经科学领域的...
核黄素磷酸钠(CAS号:130-40-5)安全吗?
核黄素磷酸钠在常规使用条件下安全,但高剂量可能引起刺激性反应。操作时需佩戴防护手套和护目镜,避免吸入粉尘。若接触皮肤或眼睛,应立即用大量清水冲洗。急救时需根据接...
盐酸丙胺卡因杂质A(EP) 标准品(CAS号:19281-31-3)通常如何合成?
盐酸丙胺卡因杂质A(EP) 标准品可通过重氮化反应和随后的酰胺化反应合成。首先,利用氯化反应将苯环上的氢原子转化为氯原子,然后通过芳香族重氮化反应引入氨基,最后...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![[4-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/136/136370-19-9-ad33.webp)



