Imperial College London
Portrait Picture

Nicholas M Harrison

Faculty of Natural Sciences, Department of Chemistry

Chair of Computational Materials Science
 
 
 
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Contact

 

+44 (0)20 7594 5884nicholas.harrison Website

 
 
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Location

 

401LMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Publication Type
Year
to

330 results found

Dubrovinsky LS, Dubrovinskaia NA, Swamy V, Muscat J, Harrison NM, Ahuja R, Holm B, Johansson Bet al., 2000, Materials science. The hardest known oxide, Nature, Vol: 410, Pages: 653-654, ISSN: 0028-0836

Journal article

Wander A, Searle B, Harrison NM, 2000, An ab initio study of alpha-Al2O3(0001): the effects of exchange and correlation functionals, Surface Science, Vol: 458, Pages: 25-33, ISSN: 0039-6028

Journal article

Muscat J, Harrison NM, 2000, The physical and electronic structure of the rutile (001) surface, Surface Science, Vol: 446, Pages: 119-127, ISSN: 0039-6028

Journal article

Doll K, Harrison NM, 2000, Chlorine adsorption on the Cu(111) surface, Chemical Physics Letters, Vol: 317, Pages: 282-289, ISSN: 0009-2614

Journal article

Wander A, Harrison NM, 2000, An ab initio study of ZnO(10(1)over-bar0), Surface Science, Vol: 457, Pages: L342-L346, ISSN: 0039-6028

Journal article

Doll K, Harrison NM, Saunders VR, 1999, A density functional study of lithium bulk and surfaces, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 11, Pages: 5007-5019, ISSN: 0953-8984

Journal article

Blant AV, Cheng TS, Jeffs NJ, Flannery LB, Harrison I, Mosselmans JFW, Smith AD, Foxon CTet al., 1999, EXAFS studies of Mg doped InN grown on Al<sub>2</sub>O<sub>3</sub>, MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, Vol: 59, Pages: 218-221, ISSN: 0921-5107

Journal article

Muscat J, Harrison NM, Thornton G, 1999, First-principles study of potassium adsorption on TiO2 surfaces, Physical Review B, Vol: 59, Pages: 15457-15463, ISSN: 0163-1829

Journal article

Harrison NM, Wang XG, Muscat J, Scheffler Met al., 1999, The influence of soft vibrational modes on our understanding of oxide surface structure, Faraday Discussions, Pages: 305-312, ISSN: 0301-7249

Journal article

Muscat J, Harrison NM, Thornton G, 1999, Effects of exchange, correlation and numerical approximations on the computed properties of the rutile TiO2 (100) surface, Physical Review B, Vol: 59, Pages: 2320-2326, ISSN: 0163-1829

Journal article

Brändle M, Sauer J, Dovesi R, Harrison NMet al., 1998, Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit:: Proton siting and ammonia adsorption in zeolite chabazite, JOURNAL OF CHEMICAL PHYSICS, Vol: 109, Pages: 10379-10389, ISSN: 0021-9606

Journal article

Dou Y, Egdell RG, Law DSL, Harrison NM, Searle BGet al., 1998, An experimental and theoretical investigation of the electronic structure of CdO, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 10, Pages: 8447-8458, ISSN: 0953-8984

Journal article

Lindsay R, Wincott PL, Thornton G, Harrison NMet al., 1998, The electronic structure of Si(100)2x1-Cl: reinterpreting ARP measurements, SURFACE SCIENCE, Vol: 398, Pages: 301-307, ISSN: 0039-6028

Journal article

Rehbein C, Michel F, Harrison NM, Wander Aet 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

Conference paper

Harrison NM, Saunders VR, Dovesi R, Mackrodt WCet 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

Journal article

Alexandrov AS, Harrison NM, Rao CNR, Murrell JN, Johnston RL, Logan DEet 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 article

Rehbein C, Michel F, Harrison NM, Wander Aet al., 1998, Ab Initio total energy studies of the α-Cr<inf>2</inf>O<inf>3</inf> (0001) and (011̄2) surfaces, Surface Review and Letters, Vol: 5, Pages: 337-340, ISSN: 0218-625X

The surface structure of the basal plane and of the thermodynamically most stable facet of the α phase of Cr2O3 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 Cr3+ ions moves inward toward the second layer of O2- 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.

Journal article

Lindan 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 article

Collins DR, Smith W, Harrison NM, Forester TRet 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

Journal article

Mackrodt 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

Journal article

Lindan PJD, Harrison NM, Gillan MJ, White JAet 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

Journal article

Cora F, Patel A, Harrison NM, Roetti C, Catlow CRAet al., 1997, An ab initio Hartree-Fock study of alpha-MoO3, JOURNAL OF MATERIALS CHEMISTRY, Vol: 7, Pages: 959-967, ISSN: 0959-9428

Journal article

Harrison 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

Journal article

Lindan PJD, Muscat J, Bates S, Harrison NM, Gillan Met 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

Conference paper

Lindan PJD, Muscat J, Bates S, Harrison NM, Gillan Met al., 1997, Ab initio simulation of molecular processes on oxide surfaces, Faraday Discussions, Vol: 106, Pages: 135-154

Ab 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.

Journal article

Cora F, Patel A, Harrison NM, Dovesi R, Catlow CRAet 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

Journal article

Rehbein 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

Journal article

Lindan PJD, Harrison NM, Holender JM, Gillan MJet al., 1996, First-principles molecular dynamics simulation of water dissociation on TiO2(110), CHEMICAL PHYSICS LETTERS, Vol: 261, Pages: 246-252, ISSN: 0009-2614

Journal article

Lindan PJD, Harrison NM, Holender JM, Gillan MJ, Payne MCet al., 1996, The Ti0(2)(100)(1x3) reconstruction: Insights from ab initio calculations, SURFACE SCIENCE, Vol: 364, Pages: 431-438, ISSN: 0039-6028

Journal article

Mian M, Harrison NM, Saunders VR, Flavell WRet al., 1996, An ab initio Hartree-Fock investigation of galena (PbS), CHEMICAL PHYSICS LETTERS, Vol: 257, Pages: 627-632, ISSN: 0009-2614

Journal article

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