On the problem of cluster structure diversity and the value of data mining

Literature Information

Publication Date 2010-07-08
DOI 10.1039/C0CP00068J
Impact Factor 3.676
Authors

Alexey A. Sokol, C. Richard A. Catlow, Martina Miskufova, Stephen A. Shevlin, Abdullah A. Al-Sunaidi, Aron Walsh, Scott M. Woodley


View Original

Abstract

Data mining, involving cross examination of cluster structure pools collected for ZnO, GaN, LiF and AgI, has been applied to predict plausible cluster structures of related binary materials. We consider the energy landscapes of (MX)12 clusters for materials that possess tetrahedral bulk phases, wurtzite or sphalerite, including LiF, BeO, BN, AlN, SiC, CuF, ZnO, GaN, GeC and AgI. The energy is evaluated using the hybrid PBEsol0 density functional for structures optimised at the PBEsol level. We report a novel encapsulated iodide structure for AgI and a series of new CuF structures, where significant differences are found between the results for the two functionals.

Related Literature

Enantioselective organocatalytic Michael addition of malonate esters to nitroolefins using bifunctional cinchonine derivatives‡

Jinxing Ye, Darren J. Dixon, Peter S. Hynes

2005-08-08 Communication

DOI: 10.1039/B508833J

Analysis of key steps in the catalytic cross-coupling of alkyl electrophiles under Negishi-like conditions

Gavin D. Jones, Chris McFarland, Thomas J. Anderson, David A. Vicic

2005-07-22 Communication

DOI: 10.1039/B504996B

Thio[2-(benzoylamino)ethylamino]-β-CD fragment modified gold nanoparticles as recycling extractors for [60]fullerene

Yu Liu, Ying-Wei Yang, Yong Chen

2005-07-21 Communication

DOI: 10.1039/B507650A

The synthesis of enantiomerically pure 4-substituted [2.2]paracyclophane derivatives by sulfoxide–metal exchange

Peter B. Hitchcock, Gareth J. Rowlands, Rakesh Parmar

2005-07-25 Communication

DOI: 10.1039/B507394D

A two-dimensional clathrate hydrate sandwiched by planar arrays of a copper complex

Riichi Miyamoto, Rika Tanaka Hamazawa, Masakazu Hirotsu, Takanori Nishioka, Isamu Kinoshita, L. James Wright

2005-06-15 Communication

DOI: 10.1039/B505681K

Simple and quick chemical aminoacylation of tRNA in cationic micellar solution under ultrasonic agitation

Naoto Hashimoto, Keiko Ninomiya, Takamasa Endo, Masahiko Sisido

2005-08-09 Communication

DOI: 10.1039/B508194G

High-nuclearity homometallic iron and nickel clusters: Fe22 and Ni24 complexes from the use of N-methyldiethanolamine

Dolos Foguet-Albiol, Khalil A. Abboud, George Christou

2005-08-03 Communication

DOI: 10.1039/B507748F

Lower rim mono-functionalization of resorcinarenes

Frank Hauke, Andrew J. Myles, Julius Rebek Jr.

2005-07-25 Communication

DOI: 10.1039/B506048F

The synthesis of tris(perfluoroalkyl)phosphines

Makeba B. Murphy-Jolly, Lesley C. Lewis, Andrew J. M. Caffyn

2005-08-08 Communication

DOI: 10.1039/B507752D

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.