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Fluids in porous media are commonly studied with analytical or simulation methods, usually assuming that the host medium is rigid. By evaluating the substrates response (relaxation) to the presence of the fluid we assess the error inherent in that assumption. One application is a determination of the ground state of 3He in slit and cylindrical pores. With the relaxation, there results a much stronger cohesion than would be found for a rigid host. Similar increased binding effects of relaxation are found for classical fluids confined within slit pores or nanotube bundles.
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the dimer configu
Experimental spin relaxation times in graphene, critical for spintronics and quantum information technologies, are two orders of magnitude below previous theoretical predictions for spin-phonon relaxation. Here, ab initio density-matrix dynamics simu
The adsorption of a near-critical fluid confined in a slit pore is investigated by means of density functional theory and by Monte Carlo simulation for a Lennard-Jones fluid. Our work was stimulated by recent experiments for SF_6 adsorbed in a mesopo
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of charged defect
The electronic structure of the recently synthesised (3x3) reconstructed silicene on (4x4) Ag(111) is investigated by first-principles calculations. New states emerge due to the strong hybridization between silicene and Ag. Analyzing the nature and c