Energetically accessible reconstructions along interstitial rows on the rutile (110) surface
Literature Information
Simon D. Elliott, Simon P. Bates
First principles calculations of a selected reconstruction on the stoichiometric (110) surface of rutile TiO2 are reported. 2–8 layer (1 × 2) slabs with reconstructed patterns on one or both faces are computed, allowing direct comparison of energies. The reconstruction features [001] rows of tetrahedrally-coordinated Ti cations in vertically-oriented interstices. A completely reconstructed (1 × 1) surface is just 0.03 ± 0.02 J m−2 less stable than the usual (1 × 1) bulk termination and may be the corrugated (1 × 1) surface observed during oxidative growth at 700–1000 K. Isolated interstitial rows are also predicted to occur, at a similar energetic cost (0.1 ± 0.1 eV per TiO 2).
Recommended Journals
Related Literature
4-(Pyridin-2-yl)thiazol-2-yl thioglycosides as bidentate ligands for oligosaccharide synthesisvia temporary deactivation
Papapida Pornsuriyasak, Nigam P. Rath, Alexei V. Demchenko
DOI: 10.1039/B810569C
1-Azadienes in cycloaddition and multicomponent reactions towards N-heterocycles
Bas Groenendaal, Eelco Ruijter, Romano V. A. Orru
DOI: 10.1039/B809206K
Cymantreneconjugation modulates the intracellular distribution and induces high cytotoxicity of a cell-penetrating peptide‡
Ines Neundorf, Jan Hoyer, Katrin Splith, Robert Rennert, Harmel W. Peindy N’Dongo, Ulrich Schatzschneider
DOI: 10.1039/B812799A
A facile strategy to control polymer topology by variation of controlled radical polymerization mechanisms
Wen-Ming Wan, Cai-Yuan Pan
DOI: 10.1039/B811618K
Synthesis, characterization and oxidizing properties of a diorgano tellurone carrying bulky aromatic substituents
Makoto Oba, Yasunori Okada, Kozaburo Nishiyama, Shigeru Shimada, Wataru Ando
DOI: 10.1039/B811112J
Enantiomerically purebicyclo[3.3.1]nona-2,6-diene as the sole source of enantioselectivity in BIPHEP-Rh asymmetric hydrogenation
Tharmalingam Punniyamurthy, Monika Mayr, Alexander S. Dorofeev, Carole J. R. Bataille, Silvia Gosiewska, Bao Nguyen, Andrew R. Cowley, John M. Brown
DOI: 10.1039/B807669C
Synthesis of 3-hydroxy-1-alkenylboronates viaphosphine stabilized borylzirconacyclopropenes‡
Alina Botvinik, Abraham Rubinstein, Morris Srebnik
DOI: 10.1039/B811287H
Covalent double level dynamic combinatorial libraries: selectively addressable exchange processes
A. Gastón Orrillo, Andrea M. Escalante, Ricardo L. E. Furlan
DOI: 10.1039/B808565J
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
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.














![9H-Fluoren-9-ylmethyl {15-[(2,5-dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}carbamate structure 9H-Fluoren-9-ylmethyl {15-[(2,5-dioxo-1-pyrrolidinyl)oxy]-15-oxo-3,6,9,12-tetraoxapentadec-1-yl}carbamate structure](https://static.chemtradehub.com/structs/131/1314378-14-7-4316.webp)