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Journal articleLindsay R, Wincott PL, Thornton G, et al., 1998,
The electronic structure of Si(100)2x1-Cl: reinterpreting ARP measurements
, SURFACE SCIENCE, Vol: 398, Pages: 301-307, ISSN: 0039-6028- Author Web Link
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- Citations: 8
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Conference paperRehbein C, Michel F, Harrison NM, et al., 1998,
Ab initio total energy studies of the α-Cr<sub>2</sub>O<sub>3</sub> (0001) and (01(1)over-bar-2) surfaces
, 5th International Conference on the Structure of Surfaces (ICS0S 5), Publisher: WORLD SCIENTIFIC PUBL CO PTE LTD, Pages: 337-340, ISSN: 0218-625X- Author Web Link
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- Citations: 24
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Journal articleHarrison NM, Saunders VR, Dovesi R, et al., 1998,
Transition metal materials: a first principles approach to the electronic structure of the insulating phase
, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, Vol: 356, Pages: 75-88, ISSN: 1364-503X- Author Web Link
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- Citations: 18
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Journal articleAlexandrov AS, Harrison NM, Rao CNR, et al., 1998,
Transition metal materials: a first principles approach to the electronic structure of the insulating phase - Discussion
, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, Vol: 356, Pages: 87-88, ISSN: 1364-503X -
Journal articleRehbein C, Michel F, Harrison NM, et al., 1998,
Ab Initio total energy studies of the α-Cr2O3 (0001) and (011̄2) surfaces
, Surface Review and Letters, Vol: 5, Pages: 337-340, ISSN: 0218-625XThe surface structure of the basal plane and of the thermodynamically most stable facet of the α phase of Cr<inf>2</inf>O<inf>3</inf> has been studied using periodic ab initio Hartree-Fock theory. The Cr-terminated (0001) surface, which is nonpolar but charged, is found to be stable. However, a large scale relaxation of the surface layer away from the ideal bulk-terminated structure has been found. The outermost layer of Cr<sup>3+</sup> ions moves inward toward the second layer of O<sup>2-</sup> ions by nearly 50% of their original interlayer spacing. The (011̄2) surface, which is oxygen-terminated, is also nonpolar, and stable. Again an appreciable relaxation, with the top layer moving outward compared with the ideal bulk structure, is found. The driving force behind both effects is presumed to be mainly electrostatic.
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Journal articleLindan PJD, Harrison NM, Gillan MJ, 1998,
Mixed dissociative and molecular adsorption of water on the rutile (110) surface
, Physical Review Letters, Vol: 80, Pages: 762-765, ISSN: 0031-9007 -
Journal articleCollins DR, Smith W, Harrison NM, et al., 1997,
Molecular dynamics study of the high temperature fusion of TiO2 nanoclusters
, JOURNAL OF MATERIALS CHEMISTRY, Vol: 7, Pages: 2543-2546, ISSN: 0959-9428- Author Web Link
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- Citations: 16
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Journal articleMackrodt WC, Simson EA, Harrison NM, 1997,
An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO2
, SURFACE SCIENCE, Vol: 384, Pages: 192-200, ISSN: 0039-6028- Author Web Link
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- Citations: 73
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Journal articleLindan PJD, Harrison NM, Gillan MJ, et al., 1997,
First-principles spin-polarized calculations on the reduced and reconstructed TiO2 (110) surface
, PHYSICAL REVIEW B, Vol: 55, Pages: 15919-15927, ISSN: 0163-1829- Author Web Link
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- Citations: 210
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Journal articleCora F, Patel A, Harrison NM, et al., 1997,
An ab initio Hartree-Fock study of alpha-MoO3
, JOURNAL OF MATERIALS CHEMISTRY, Vol: 7, Pages: 959-967, ISSN: 0959-9428- Author Web Link
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- Citations: 99
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Journal articleHarrison NM, Searle BG, Seddon EA, 1997,
An ab initio study of the magnetic coupling in bi-metallic Cr-III cyanides
, CHEMICAL PHYSICS LETTERS, Vol: 266, Pages: 507-511, ISSN: 0009-2614- Author Web Link
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- Citations: 15
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Journal articleLindan PJD, Muscat J, Bates S, et al., 1997,
Ab initio simulation of molecular processes on oxide surfaces
, Faraday Discussions, Vol: 106, Pages: 135-154Ab initio calculations based on both density functional theory (DFT) and Hartree-Fock (HF) methods are used to investigate the energetics and equilibrium structure of the stoichiometric and reduced TiO2 (110) surface, the adsorption of potassium on the (100) surface and of water on the (110) surface. It is shown that DFT and HF predictions of the relaxed ionic positions at the stoichiometric surface agree well with each other and fairly well with recent X-ray diffraction measurements. The inclusion of spin polarisation is shown to have a major effect on the energetics of the reduced surface formed by removal of bridging oxygens. The gap states observed to be induced by reduction are not reproduced unless spin polarisation is included. Static and dynamic DFT calculations on adsorbed water on TiO2 (110) confirm that dissociation of H2O leads to stabilisation at low coverages, but suggest a more complex picture at monolayer coverage, in which there is a rather delicate balance between molecular and dissociated geometries.
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Conference paperLindan PJD, Muscat J, Bates S, et al., 1997,
Ab initio simulation of molecular processes on oxide surfaces
, General Discussion Meeting on Solid State Chemistry - New Opportunities from Computer Simulations, Publisher: ROYAL SOC CHEMISTRY, Pages: 135-154, ISSN: 0301-7249- Author Web Link
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- Citations: 73
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Journal articleCora F, Patel A, Harrison NM, et al., 1996,
An ab initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide
, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 118, Pages: 12174-12182, ISSN: 0002-7863- Author Web Link
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- Citations: 121
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Journal articleRehbein C, Harrison NM, Wander A, 1996,
Structure of the alpha-Cr2O3 (0001) surface: An ab initio total-energy study
, PHYSICAL REVIEW B, Vol: 54, Pages: 14066-14070, ISSN: 0163-1829- Author Web Link
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- Citations: 75
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Journal articleLindan PJD, Harrison NM, Holender JM, et al., 1996,
First-principles molecular dynamics simulation of water dissociation on TiO2(110)
, CHEMICAL PHYSICS LETTERS, Vol: 261, Pages: 246-252, ISSN: 0009-2614- Cite
- Citations: 160
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Journal articleLindan PJD, Harrison NM, Holender JM, et al., 1996,
The Ti0(2)(100)(1x3) reconstruction: Insights from ab initio calculations
, SURFACE SCIENCE, Vol: 364, Pages: 431-438, ISSN: 0039-6028- Author Web Link
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- Citations: 48
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Journal articleMian M, Harrison NM, Saunders VR, et al., 1996,
An ab initio Hartree-Fock investigation of galena (PbS)
, CHEMICAL PHYSICS LETTERS, Vol: 257, Pages: 627-632, ISSN: 0009-2614- Author Web Link
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- Citations: 33
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Journal articleCollins DR, Smith W, Harrison NM, et al., 1996,
Molecular dynamics study of TiO2 microclusters
, JOURNAL OF MATERIALS CHEMISTRY, Vol: 6, Pages: 1385-1390, ISSN: 0959-9428- Author Web Link
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- Citations: 41
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Journal articlePandey R, Causa M, Harrison NM, et al., 1996,
The high-pressure phase transitions of silicon and gallium nitride: A comparative study of Hartree-Fock and density functional calculations
, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 8, Pages: 3993-4000, ISSN: 0953-8984- Author Web Link
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- Citations: 51
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Journal articleMackrodt WC, Harrison NM, Saunders VR, et al., 1996,
Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations
, CHEMICAL PHYSICS LETTERS, Vol: 250, Pages: 66-70, ISSN: 0009-2614- Author Web Link
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- Citations: 53
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Book chapterHarrison NM, 1996,
The Quantum Theory of Periodic Systems on Modern Computers
, Quantum Mechanical Ab Initio Calculation of the Properties of Crystalline Materials, Editors: Pisani, Publisher: Springer Verlag -
Conference paperHarrison NM, 1996,
FIRST PRINCIPLES SIMULATION OF OXIDE MATERIALS.
, Publisher: INT UNION CRYSTALLOGRAPHY, Pages: C92-C92, ISSN: 2053-2733 -
Journal articleTOWLER MD, HARRISON NM, MCCARTHY MI, 1995,
AB-INITIO STUDY OF THE SURFACE AND INTERFACIAL PROPERTIES OF A LAYERED MGO/NIO FILM
, PHYSICAL REVIEW B, Vol: 52, Pages: 5375-5384, ISSN: 0163-1829- Author Web Link
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- Citations: 36
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Journal articleTowler MD, Allan NL, Harrison NM, et al., 1995,
Localised electron behaviour within band theory: a Hartree-Fock description of MxMg{1-x}O (M=Mn,Ni)
, J. Phys CM, Vol: 7 -
Journal articlePANDEY R, JAFFE JE, HARRISON NM, 1994,
AB-INITIO STUDY OF HIGH-PRESSURE PHASE-TRANSITION IN GAN
, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol: 55, Pages: 1357-1361, ISSN: 0022-3697- Author Web Link
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- Citations: 89
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Journal articleORLANDO R, DOVESI R, AZAVANT P, et al., 1994,
A SUPER-CELL APPROACH FOR THE STUDY OF LOCALIZED DEFECTS IN SOLIDS - CARBON SUBSTITUTION IN BULK SILICON
, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 6, Pages: 8573-8583, ISSN: 0953-8984- Author Web Link
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- Citations: 9
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Journal articleTOWLER MD, ALLAN NL, HARRISON NM, et al., 1994,
AB-INITIO STUDY OF MNO AND NIO
, PHYSICAL REVIEW B, Vol: 50, Pages: 5041-5054, ISSN: 2469-9950- Cite
- Citations: 438
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Journal articleSCAMEHORN CA, HARRISON NM, MCCARTHY MI, 1994,
WATER CHEMISTRY ON SURFACE DEFECT SITES - CHEMIDISSOCIATION VERSUS PHYSISORPTION ON MGO(001)
, JOURNAL OF CHEMICAL PHYSICS, Vol: 101, Pages: 1547-1554, ISSN: 0021-9606- Author Web Link
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- Citations: 180
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Journal articleJAFFE JE, HARRISON NM, HESS AC, 1994,
AB-INITIO STUDY OF ZNO (101(BAR)0) SURFACE RELAXATION
, PHYSICAL REVIEW B, Vol: 49, Pages: 11153-11158, ISSN: 2469-9950- Cite
- Citations: 94
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Computational Materials Science
