Synthesis of a BaO thin film supported on MgO(001) using a shell-model amorphisation and recrystallisation strategy
Literature Information
Dean C. Sayle, S. Andrada Maicaneanu, Graeme W. Watson
An amorphisation and recrystallisation strategy with a shell model representation of ionic polarisability has been used to generate models for thin BaO films supported on an MgO(001) substrate. The resulting BaO thin film includes a complex 〈101〉 dislocation network, the core structures of which have mixed screw-edge and pure edge character. The atomistic core structures of two such dislocations are deconvoluted and presented using graphical techniques. Intermixing of cations across the interfacial plane is observed to be of the order of 1–3%. The amorphisation and recrystallisation strategy improves upon the analogous rigid ion approach in that it enables the ions to retain significant mobility even after recrystallisation enabling additional annealing steps to be performed to allow the ions to rearrange further into low energy configurations. Conversely, the computational cost of such calculations is considerably higher.
Related Literature
Electrochemical wiring of α,ω-alkanedithiol molecules into an electrical circuit
Renata Bilewicz, Krzysztof Slowinski
DOI: 10.1039/B314815G
Disc-shaped triphenylenes in a smectic organisation
Paul H. J. Kouwer, Jahan Pourzand, Georg H. Mehl
DOI: 10.1039/B311919J
Stabilization of D5h and C2v valence tautomers of the croconate dianion
Chi-Keung Lam, Mei-Fun Cheng, Chi-Lun Li, Jie-Peng Zhang, Xiao-Ming Chen, Wai-Kee Li, Thomas C. W. Mak
DOI: 10.1039/B312545A
Alteration of room temperature phosphorescence lifetimes of quinine and quinidine by chiral additives
Yanli Wei, Wing-Hong Chan, Albert W. M. Lee, Carmen W. Huie
DOI: 10.1039/B311667K
VIII(OH){O2C–C6H4–CO2}.(HO2C–C6H4–CO2H)x(DMF)y(H2O)z (or MIL-68), a new vanadocarboxylate with a large pore hybrid topology : reticular synthesis with infinite inorganic building blocks?
K. Barthelet, J. Marrot, G. Férey, D. Riou
DOI: 10.1039/B312589K
The kinetics of propene and hexenepolymerisation with [(SBI)ZrR]+X−: evidence for monomer-dependent early or late transition states
Fuquan Song, Roderick D. Cannon, Manfred Bochmann
DOI: 10.1039/B314845A
Room-temperature one-step immobilization of rod-like helical polymer onto hydrophilic substrates
Guangqing Guo, Masanobu Naito, Michiya Fujiki, Anubhav Saxena, Kento Okoshi, Yonggang Yang, Masaaki Ishikawa, Takahiro Hagihara
DOI: 10.1039/B310985B
A novel water-soluble and self-doped conducting polyaniline graft copolymer
Woo Jin Bae, Keon Hyeong Kim, Yun Heum Park, Won Ho Jo
DOI: 10.1039/B309346H
Selective 1,3-complexation of p-tBu-calix[4]arene by [TiCp2Me2]
Colin L. Raston
DOI: 10.1039/B309455C
Synthesis and characterization of novel chiral sulfonato–salen–manganese(iii) complex in a zinc–aluminium LDH host
Samiran Bhattacharjee, James A. Anderson
DOI: 10.1039/B315325H
You might also like
How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?
Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...
What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?
Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...
Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?
Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...
Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?
Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...
Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?
Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...
Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?
(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...
How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?
(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...
What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?
Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...
What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?
6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...
Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?
3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...
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.












methanone structure [4-(Hydroxymethyl)phenyl](phenyl)methanone structure](https://static.chemtradehub.com/structs/814/81449-01-6-786d.webp)
![4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-isoleucinate structure 4-Nitrophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-isoleucinate structure](https://static.chemtradehub.com/structs/169/16948-38-2-c88f.webp)
![L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI) structure L-Threonine, N-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2→7)-disulfide, acetate (salt) (9CI) structure](https://static.chemtradehub.com/structs/177/177943-89-4-6312.webp)