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Titolo:
Energetically accessible reconstructions along interstitial rows on the rutile (110) surface
Autore:
Elliott, SD; Bates, SP;
Indirizzi:
Univ Dublin Trinity Coll, Dept Chem, Dublin 2, Ireland Univ Dublin TrinityColl Dublin Ireland 2 , Dept Chem, Dublin 2, Ireland Univ Edinburgh, Dept Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland Univ Edinburgh Edinburgh Midlothian Scotland EH9 3JZ Midlothian, Scotland
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 11, volume: 3, anno: 2001,
pagine: 1954 - 1957
SICI:
1463-9076(2001)3:11<1954:EARAIR>2.0.ZU;2-H
Fonte:
ISI
Lingua:
ENG
Soggetto:
SCANNING-TUNNELING-MICROSCOPY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; TIO2(110) SURFACE; ELECTRONIC-STRUCTURE; STM; ADSORPTION; REACTIVITY; RELAXATION; SIMULATION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
35
Recensione:
Indirizzi per estratti:
Indirizzo: Elliott, SD Univ Dublin Trinity Coll, Dept Chem, Dublin 2, Ireland Univ Dublin Trinity Coll Dublin Ireland 2 Dublin 2, Ireland
Citazione:
S.D. Elliott e S.P. Bates, "Energetically accessible reconstructions along interstitial rows on the rutile (110) surface", PHYS CHEM P, 3(11), 2001, pp. 1954-1957

Abstract

First principles calculations of a selected reconstruction on the stoichiometric (110) surface of rutile TiO2 are reported. 2-8 layer (1x2) slabs with reconstructed patterns on one or both faces are computed, allowing directcomparison of energies. The reconstruction features [001] rows of tetrahedrally-coordinated Ti cations in vertically-oriented interstices. A completely reconstructed (1x1) surface is just 0.03 +/-0.02 J m(-2) less stable than the usual (1x1) bulk termination and may be the corrugated (1x1) 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 perTiO2).

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/10/20 alle ore 06:35:20