Pressure-induced structural and valence transition in AgO
Literature Information
Xu Zhang, Xianlong Wang
The pressure-induced evolution of AgO crystal structures and the oxygen environment of Ag atoms were investigated by means of density functional theory with a hybrid functional and a structure prediction method. Under ambient conditions, AgO has two nonequivalent Ag1 and Ag2 sites that adopt linear and square planar oxygen environment configuration, respectively, corresponding to Ag mixed-valence states. The results show that both the coordination environment and the valence state of the Ag1 site are sensitive to pressure and will gradually approach those of the Ag2 site as it increases. The band gap also decreases significantly and at 75 GPa AgO experiences a pressure-induced semiconductor-to-metal transition. At ∼77 GPa, there is a structural transition from monoclinic (P21/c) to trigonal (Rm), accompanied by a valence state transition from the mixed-valence state to a single-valence state.
Related Literature
Rhenium-catalyzed alkylarylation of alkenes with PhI(O2CR)2via decarboxylation to access indolinones and dihydroquinolinones
Ping Zhang
DOI: 10.1039/D0QO00953A
Discovery and characterization of four glycosyltransferases involved in anthraquinone glycoside biosynthesis in Rubia yunnanensis
Shanyong Yi, Tongdong Kuang, Yuanyuan Miao, Yanqing Xu, Zhe Wang, Liao-Bin Dong, Ninghua Tan
DOI: 10.1039/D0QO00579G
Direct C–S bond formation via C–O bond activation of phenols in a crossover Pd/Cu dual-metal catalysis system
Vahid Khakyzadeh, Abed Rostami, Hojat Veisi, Behzad Shirmardi Shaghasemi, Erik Reimhult, Yuanzhi Xia, Sima Darvishi
DOI: 10.1039/C9OB00313D
Copper-catalyzed borylative cyclization of γ,δ-unsaturated aromatic oxime esters to (borylmethyl)pyrrolidines
Youcan Zhang
DOI: 10.1039/D0QO01064B
Recent advances in organocatalytic asymmetric oxa-Michael addition triggered cascade reactions
Yu Wang, Da-Ming Du
DOI: 10.1039/D0QO00631A
Pictet–Spengler reaction based on in situ generated α-amino iminium ions through the Heyns rearrangement
Guo-bin Yang, Yong-po Zhang, Dong-dong Guo, Jin-zhong Zhao, Guang-xun Li, Zhuo Tang
DOI: 10.1039/D0QO00722F
Photo-induced preparation of unnatural α-amino acids: synthesis and characterization of novel Leu5-enkephalin analogues
Hongxiang Xue, Mengzhun Guo, Chao Wang, Yuxuan Shen, Rupeng Qi, Yifei Wu, Zhaoqing Xu, Min Chang
DOI: 10.1039/D0QO00696C
A one-pot three-component strategy for highly diastereoselective synthesis of spirocycloalkane fused pyrazolo[3,4-b]pyridine derivatives using recyclable solid acid as a catalyst
Furen Zhang, Chunmei Li, Chenze Qi
DOI: 10.1039/D0QO00591F
Ruthenium(ii)-catalyzed acyloxylation of the ortho-C–H bond in 2-aroyl-imidazoles with carboxylic acids‡
Chen-an Wang, Naoto Chatani
DOI: 10.1039/D0QO00920B
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
Source Journal
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.














