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Frisenda, R. (author), Parlato, L. (author), Barra, M. (author), Van der Zant, H.S.J. (author), Cassinese, A. (author)In this letter, we report the single-molecule conductance properties of a cyano-functionalized perylene-diimide derivative (PDI8-CN 2 ) investigated with gold nano-electrodes. This molecule is of large interest for the fabrication of high-performance and air-stable n-type organic field-effect transistors. Low-bias experiments performed on...journal article 2015
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Perrin, M.L. (author)In the pursuit of down-sizing electronic components, the ultimate limit is the use of single molecules as functional devices. Molecules can also provide additional functionalities compared to semiconductors. Using synthetic chemistry, an almost endless choice of molecular structures and compositions is available. With the proper knowledge, one...doctoral thesis 2015
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Verzijl, C.J.O. (author), Seldenthuis, J.S. (author), Thijssen, J.M. (author)Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals used in experiments, such as gold, the wide-band limit (WBL) is a...journal article 2013
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Singh, S. (author)The global energy issues can be solved by the abundantly available hydrogen on earth. Light metals are a compact and safe medium for storing hydrogen. This makes them attractive for vehicular use. Unfortunately, hydrogen uptake and release is slow in light metals at practical temperature and pressure conditions. Catalysts are known to accelerate...doctoral thesis 2009
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Singh, S. (author), Eijt, S.W.H. (author)We report ab initio calculations based on density-functional theory, of the vacancy-mediated hydrogen migration energy in bulk NaH and near the NaH(001) surface. The estimated rate of the vacancy mediated hydrogen transport, obtained within a hopping diffusion model, is consistent with the reaction rates of H-D exchange in nano-NaH at the...journal article 2008
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- Zeng, L.J. (author), Ma, C. (author), Yang, H.X. (author), Xiao, R.J. (author), Li, J.Q. (author), Jansen, J. (author) journal article 2008
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Fontaine-Vive-Curtaz, F. (author)The purpose of this thesis was to extend recent works on structure and dynamics of hydrogen bonded crystals to model biomolecular systems and biological processes. The tools that we have used are neutron scattering (NS) and density functional theory (DFT) and force field (FF) based simulation methods. The quantitative and parameterfree link (in...doctoral thesis 2007
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Fontaine-Vive, F. (author), Johnson, M.R. (author), Kearley, G.J. (author), Cowan, J.A. (author), Howard, J.A.K. (author), Parker, S.F. (author)Recent work on understanding why protons migrate with increasing temperature in short, strong hydrogen bonds is extended here to three more organic, crystalline systems. Inelastic neutron scattering and density functional theory based simulations are used to investigate structure, vibrations, and dynamics of these systems as functions of...journal article 2006
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Kearley, G.J. (author), Johnson, M.R. (author), Tomkinson, J. (author)The lattice dynamics and molecular vibrations of benzene and deuterated benzene crystals are calculated from force constants derived from density-functional theory (DFT) calculations and compared with measured inelastic neutron-scattering spectra. A very small change (0.5%) in lattice parameter is required to obtain real lattice-mode frequencies...journal article 2006
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Bromley, S.T. (author), Flikkema, E. (author)The prominent (SiO2)8O2H3? mass peak resulting from the laser ablation of hydroxylated silica, attributed to magic cluster formation, is investigated employing global optimization with a dedicated interatomic potential and density functional calculations. The low-energy spectra of cluster isomers are calculated for the closed shell clusters: ...journal article 2005
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Schimmel, H.G. (author)For sustainable development, the resources of the earth need to be maintained and carbon dioxide emission should be avoided. In particular, we need to find an alternative for the use of fossil fuels in vehicles. Since long, hydrogen has been recognised as the fuel of the future because it exhausts only water when used in fuel cells and hardly...doctoral thesis 2005
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Zwijnenburg, A.M. (author)Traditionally compounds in crystal chemistry are described in terms of their composition and geometry (i.e. bond lengths and angles). While this geometrical description is powerful, it has an intrinsic weakness in that it is hard to describe structures in terms of features (e.g. pores) important to their application in the chemical industry (e.g...doctoral thesis 2004
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Klaver, T.P.C. (author)Tantalum (Ta) is a metal with good properties to act as a diffusion barrier material in computer chips, where it should prevent the mixing of Cu into Si and SiO. The deposition of thin Cu films onto various Ta substrates has been studied through molecular dynamics simulations, using either empirical EAM potentials or Density Functional Theory ...doctoral thesis 2004
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Senthilkumar, K. (author), Grozema, F.C. (author), Bickelhaupt, F.M. (author), Siebbeles, L.D.A. (author)Values of charge transfer integrals, spatial overlap integrals and site energies involved in transport of positive charges along columnar stacked triphenylene derivatives are provided. These parameters were calculated directly as the matrix elements of the Kohn–Sham Hamiltonian, defined in terms of the molecular orbitals on individual...journal article 2003
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Burns, G.R. (author), Favier, F. (author), Jones, D.J. (author), Rozière, J. (author), Kearley, G.J. (author)Tetrathiafulvalene (TTF) is a key molecule in the family of charge-transfer salts of interest for their novel transport properties. The correspondence between transport property and electron-molecular vibration coupling requires that we understand the phonon density of states for these materials. Here we report the results of a low temperature...journal article 2003
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Grozema, F.C. (author), Telesca, R. (author), Snijders, J.G. (author), Siebbeles, L.D.A. (author)This paper discusses a time-dependent density functional theory study of the effect of molecular structure on the excited state polarizability of conjugated molecules. A short phenylenevinylene oligomer containing three phenyl rings (PV2, distyryl benzene) is taken as a model system. Introduction of methyl substituents is shown to have only a...journal article 2003
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Grozema, F.C. (author), Candeias, L.P. (author), Swart, M. (author), Van Duijnen, P.T. (author), Wildeman, J. (author), Hadziioanou, G. (author), Siebbeles, L.D.A. (author), Warman, J.M. (author)In this paper a combined experimental and quantum chemical study of the geometry and opto-electronic properties of unsubstituted and dialkoxy-sustituted phenylene–vinylene oligomers (PV’s) is presented. The optical absorption spectra for PV cations with different chain lengths and substitution patterns were measured using pulse radiolysis with...journal article 2002
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Grozema, F.C. (author), Telesca, R. (author), Jonkman, H.T. (author), Siebbeles, L.D.A. (author), Snijders, J.G. (author)In this paper, time-dependent density functional theory (TDDFT) calculations of excited state polarizabilities of conjugated molecules are presented. The increase in polarizability upon excitation was obtained by evaluating the dependence of the excitation energy on an applied static electric field. The excitation energy was found to vary...journal article 2001
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Kemner, E. (author), De Schepper, I.M. (author), Kearley, G.J. (author), Jayasooriya, U.A. (author)We calculate the spectrum of internal vibrations of a single ferrocene Fe(C5H5)2 molecule using ab initio density functional theory (without free parameters) and compare this with inelastic neutron scattering data on ferrocene in the solid state at 28 K. Due to the good agreement, we can assign each vibrational mode to each observed peak in the...journal article 2000