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- Bird, D. M., et al.
(författare)
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Dynamics of the spin transition in the adsorption of hydrogen atoms on metals
- 2004
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Ingår i: Surface Science. - : Elsevier BV. - 0039-6028. ; 566-568:1-3 part 2, s. 761-766
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Tidskriftsartikel (refereegranskat)abstract
- The time-dependent, mean-field Newns-Anderson model is solved in the wide-band limit. Equations for the time-evolution of the occupation of the spin-dependent adsorbate levels and for the rate of non-adiabatic energy transfer from adsorbate to substrate are derived. Numerical solutions are obtained in the region of space close to the transition point between spin-polarised and non-polarised ground states, for model parameters that correspond to an H-atom incident on the Cu(111) surface. Away from the spin transition the non-adiabatic energy transfer is in close agreement with the nearly-adiabatic limit. Near the transition, non-adiabatic effects are large and the nearly-adiabatic approximation fails.
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- Bjork, J., et al.
(författare)
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STM fingerprint of molecule-adatom interactions in a self-assembled metal-organic surface coordination network on Cu(111)
- 2010
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Ingår i: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084 .- 1463-9076. ; 12:31, s. 8815-8821
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Tidskriftsartikel (refereegranskat)abstract
- A novel approach of identifying metal atoms within a metal-organic surface coordination network using scanning tunnelling microscopy (STM) is presented. The Cu adatoms coordinated in the porous surface network of 1,3,8,10-tetraazaperopyrene (TAPP) molecules on a Cu(111) surface give rise to a characteristic electronic resonance in STM experiments. Using density functional theory calculations, we provide strong evidence that this resonance is a fingerprint of the interaction between the molecules and the Cu adatoms. We also show that the bonding of the Cu adatoms to the organic exodentate ligands is characterised by both the mixing of the nitrogen lone-pair orbitals of TAPP with states on the Cu adatoms and the partial filling of the lowest unoccupied molecular orbital (LUMO) of the TAPP molecule. Furthermore, the key interactions determining the surface unit cell of the network are discussed.
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- Dalmar, Abdirisak Ahmed, et al.
(författare)
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Rebuilding research capacity in fragile states : the case of a Somali-Swedish global health initiative
- 2017
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Ingår i: Global Health Action. - Abingdon : Informa UK Limited. - 1654-9716 .- 1654-9880. ; 10:1
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Tidskriftsartikel (refereegranskat)abstract
- This paper presents an initiative to revive the previous Somali-Swedish Research Cooperation, which started in 1981 and was cut short by the civil war in Somalia. A programme focusing on research capacity building in the health sector is currently underway through the work of an alliance of three partner groups: six new Somali universities, five Swedish universities, and Somali diaspora professionals. Somali ownership is key to the sustainability of the programme, as is close collaboration with Somali health ministries. The programme aims to develop a model for working collaboratively across regions and cultural barriers within fragile states, with the goal of creating hope and energy. It is based on the conviction that health research has a key role in rebuilding national health services and trusted institutions.
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- Donovan, P., et al.
(författare)
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Unexpected Deformations Induced by Surface Interaction and Chiral Self-Assembly of Co-II-Tetraphenylporphyrin (Co-TPP) Adsorbed on Cu(110): A Combined STM and Periodic DFT Study
- 2010
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Ingår i: Chemistry - A European Journal. - : Wiley. - 1521-3765 .- 0947-6539. ; 16:38, s. 11641-11652
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Tidskriftsartikel (refereegranskat)abstract
- In a combined scanning tunnelling microscopy (STM) and periodic density functional theory (DFT) study, we present the first comprehensive picture of the energy costs and gains that drive the adsorption and chiral self-assembly of highly distorted Co-II-tetraphenylporphyrin (Co-TPP) conformers on the Cu(110) surface. Periodic, semi-local DFT calculations reveal a strong energetic preference for Co-TPP molecules to adsorb at the short-bridge site when organised within a domain. At this adsorption site, a substantial chemical interaction between the molecular core and the surface causes the porphyrin macrocycle to accommodate close to the surface and in a flat geometry, which induces considerable tilting distortions in the phenyl groups. Experimental STM images can be explained in terms of these conformational changes and adsorption-induced electronic effects. For the ordered structure we unambiguously show that the substantial energy gain from the molecule surface interaction recuperates the high cost of the induced molecular and surface deformations as compared with gas phase molecules. Conversely, singly adsorbed molecules prefer a long-bridge adsorption site and adopt a non-planar, saddle-shape conformation. By using a van der Waals density functional correction scheme, we found that the intermolecular pi-pi interactions make the distorted conformer more stable than the saddle conformer within the organic assembly. These interactions drive supramolecular assembly and also generate chiral expression in the system, pinning individual molecules in a propeller-like conformation and directing their assembly along non-symmetric directions that lead to the coexistence of mirror-image chiral domains. Our observations reveal that a strong macrocycle surface interaction can trigger and stabilise highly unexpected deformations of the molecular structure and thus substantially extend the range of chemistries possible within these systems.
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