| Work |
Pr.Au. CL Bailey (STFC Daresbury Lab.), Au. L Liborio (Imperial College London), Au. G Mallia (Imperial College London), Au. S Tomic (STFC Daresbury Lab.), Au. NM Harrison (STFC Rutherford Appleton Lab.)
Defect physics of CuGaS2
Phys Rev B 81 205214 (2010) [doi:10.1103/PhysRevB.81.205214] [application/pdf]
CSE CSE-CMSG STFC |
Pr.Au. CL Bailey (STFC Daresbury Lab.), Au. S Mukhopadhyay (Imperial College London), Au. A Wander (STFC Daresbury Lab.), Au. BG Searle (STFC Daresbury Lab.), Au. JM Carr (STFC Daresbury Lab.), Au. NM Harrison (STFC Rutherford Appleton Lab.)
Reactivity of the beta-AlF3(100) surface : defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction
Phys Chem Chem Phys 12 (23) 6124-6134 (2010) [doi: 10.1039/b920542j] [application/pdf]
CSE CSE-CMSG STFC |
Au. W Busayaporn (Manchester U.), Au. X Torrelles (Barcelona U.), Au. A Wander (STFC Daresbury Lab.), Au. S Tomic (STFC Daresbury Lab.), Au. A Ernst (Halle), Au. B Montanari (STFC Daresbury Lab.), et al (7)
Geometric structure of TiO2(110)(1X1 : confirming experimental cclusions
Phys Rev B 81 (15) 153404 (2010) [doi:10.1103/PhysRevB.81.153404]
CSE CSE-CMSG STFC |
Au. S Tomic, Au. NM Harrison, Au. TS Jones
Absorption characteristics of intermediate band solar cell
Proc. 29th International Conference on the Physics of Semiconductors, AIP Conf Proc 1199 499-500 (2010) [doi:10.1063/1.3295525]
STFC |
Au. S Tomic, Au. NM Harrison
Electronic structure of III¿V's semiconductors from B3LYP and PBE0 functionals
Proc. 29th International Conference on the Physics of Semiconductors, AIP Conf Proc 1199 65-66 (2010) [doi:10.1063/1.3295556]
STFC |
Pr.Au. CL Bailey (Science and Technology Facilities Council), Au. S Mukhopadhyay (Imperial College London), Au. A Wander (Science and Technology Facilities Council), Au. BG Searle (Science and Technology Facilities Council), Au. NM Harrison (Science and Technology Facilities Council and Imperial College London)
Structure and Stability of alpha-AlF3 Surface
J Phys Chem C 113 (12) 4976-4983 (2009) [doi: 10.1021/jp810719h]
CSE CSE-CMSG STFC |
Au. GC De Fusco (Imperial College London), Au. L Pisani (Imperial College London), Au. B Montanari (STFC Rutherford Appleton Lab.), Au. NM Harrison (STFC Rutherford Appleton Lab.)
Density functional study of the magnetic coupling in V(TCNE)2
Phys Rev B 79 (8) 085201 (2009) [doi:10.1103/PhysRevB.79.085201] [application/pdf]
CSE CSE-CMSG STFC |
Au. L Ge (Department of Materials, Oxford University), Au. JH Jefferson (QinetiQ), Au. B Montanari, Au. NM Harrison, Au. DG Pettifor (Department of Materials, Oxford University), Au. GAD Briggs (Department of Materials, Oxford University)
Effects of doping on electronic structure and correlations in carbon peapods
ACS NANO 3 (5) 1069-1076 (2009) [doi:10.1021/nn8008454] [application/pdf]
CSE STFC |
Pr.Au. A Makarowicz, Au. CL Bailey (STFC Daresbury Lab.), Au. N Weiher, Au. E Kemnitz, Au. SLM Schroeder, Au. S Mukhopadhyay, et al (3)
Electronic structure of Lewis acid sites on high surface area aluminium fluorides : a combined XPS and ab initio investigation
Phys Chem Chem Phys 11 5664-5673 (2009) [doi:10.1039/b821484k] [application/pdf]
CSE CSE-CMSG STFC |
Au. L Pisani (Imperial College London), Au. B Montanari (STFC Rutherford Appleton Lab.), Au. NM Harrison (STFC Daresbury Lab.)
Stability of the ferromagnetic state in a mixed sp2¿sp3 carbon system
Phys Rev B 80 104415 (2009) [10.1103/PhysRevB.80.10441...] [application/pdf]
CSE CSE-CMSG STFC |
Au. JH Warner (Univ Oxford, Dept Mat, Quantum Informat Proc Interdisciplinary Res Colla, Oxford OX1 3PH, England ), Au. MH Ruemmeli (IFW Dresden, D-01171 Dresden, Germany), Au. L Ge (Univ Oxford, Dept Mat, Quantum Informat Proc Interdisciplinary Res Colla, Oxford OX1 3PH, England ), Au. T Gemming (IFW Dresden, D-01171 Dresden, Germany), Au. B Montanari (STFC Rutherford Appleton Lab.), Au. NM Harrison (STFC Daresbury Lab.), et al (2)
Structural transformations in graphene studied with high spatial and temporal resolution
Nature Nanotechnology 4 (8) 500-504 (2009) [10.1038/NNANO.2009.194] [application/pdf]
CSE CSE-CMSG STFC |
Au. CL Bailey, Au. S Mukhopadhyay, Au. A Wander, Au. NM Harrison
Investigating the Lewis acidity of aluminium fluoride surfaces
IOP Conf Ser 100 012009 (2008) [10.1088/1742-6596/100/1/0...]
CCLRC CSE CSE-CMSG |
Au. CL Bailey, Au. A Wander, Au. S Mukhopadhyay, Au. BG Searle, Au. NM Harrison
Adsorption of HF and HCl on the beta-AlF3 (100) Surface
Phys Chem Chem Phys 10 2918-2924 (2008) [10.1039/b718733e]
CCLRC CSE CSE-CMSG |
Au. CL Bailey, Au. A Wander, Au. S Mukhopadhyay, Au. BG Searle, Au. NM Harrison
Characterisation of Lewis acid sites on the (100) surface of beta-AlF3 ab initio calculations of NH3 adsorption
J Chem Phys 128 (22) 224703 (2008) [doi:10.1063/1.2933523]
CCLRC CSE CSE-CMSG |
Pr.Au. CL Bailey (Science and Technology Facilities Council), Au. A Wander (Science and Technology Facilities Council), Au. S Mukhopadhyay (Imperial College London), Au. BG Searle (Science and Technology Facilities Council), Au. NM Harrison (Science and Technology Facilities Council and Imperial College London)
First Principles Characterisation of Aluminium Trifluoride Catalysts
Proc. Ab Initio Simulation of Solids: History and Prospects, Turin, Italy, August 2008, (2008) [doi:10.1088/1742-6596/117/1/012004]
CSE CSE-CMSG STFC |
Au. L Ge (Oxford U.), Au. B Montanari (STFC Rutherford Appleton Lab.), Au. JH Jefferson (QinetiQ, Malvern ), Au. DG Pettifor (Oxford U.), Au. NM Harrison (STFC Rutherford Appleton Lab.), Au. GAD Briggs (Oxford U.)
Modeling spin interactions in carbon peapods using a hybrid density functional theory
Phys Rev B 77 (23) 235416 (2008) [doi:10.1103/PhysRevB.77.235416] [application/pdf]
CCLRC CSE CSE-CMSG |
Au. L Pisani (Imperial College), Au. B Montanari (STFC Rutherford Appleton Lab.), Au. NM Harrison (STFC Rutherford Appleton Lab.)
A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor
New J Phys 10 033002 (2008) [doi:10.1088/1367-2630/10/3/033002]
CCLRC CSE CSE-CMSG |
Au. S Tomic (STFC Daresbury Lab.), Au. TS Jones (Warwick U.), Au. NM Harrison (STFC Daresbury Lab.)
Absorption characteristics of a quantum dot array induced intermediate band : implications for solar cell design
Appl Phys Lett 93 263105 (2008) [doi:10.1063/1.3058716]
STFC |
Au. S Tomic, Au. B Montanari, Au. NM Harrison
The group III-V's semiconductor energy gaps predicted using the B3LYP hybrid functional
Physica E 40 (6) 2125-2127 (2008) [doi:10.1016/j.physe.2007.10.022]
CCLRC CSE CSE-CMSG |
Au. A Wander, Au. CL Bailey, Au. S Mukhopadhyay, Au. BG Searle, Au. NM Harrison
Steps, Microfacets and Crystal Morphology: An Ab Initio Study of beta-AlF3 Surfaces
J Phys Chem C 112 (16) 6515-6519 (2008) [10.1021/jp072762n]
CCLRC CSE CSE-CMSG |
