8 papers · ranked by Valyu relevance
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Laser modification of polymer surfaces is critical in many contexts including self-cleaning materials, microelectronics, and biomedical research. Despite their utility, accessing these modified polymers requires expensive or complex materials and multi-step fabrication, masking, and washing processes. Here, we present…
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Heterogeneous and electrocatalysts play a crucial role in enabling various industrial chemical transformations, with quantum chemistry calculations serving as a fundamental tool for investigating their atomic-scale properties. Advances in computational power have facilitated the study of increasingly complex catalytic…
Emmanuel Ren, François-Xavier Coudert
Molecular adsorption in nanoporous materials has many large-scale industrial applications ranging from separation to storage. To design the best materials, computational simulations are key in guiding the experimentation and engineering processes. Because nanoporous materials exist in a plethora of forms, we need to…
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Oxidizing transition metal surfaces are generally characterized by an increasing heterogeneity at simultaneous lowering of crystalline order. This complexity eludes present-day first-principles descriptions, with predictive-quality surface phase diagrams commonly derived from comparing the stability of a small number…
Karl Rönnby, Henrik Pedersen, Lars Ojamäe
Aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) form a family of technologically important semiconductors of high importance to light-emitting diodes and high frequency electronics. Although thin films of these materials are routinely manufactured by chemical vapor deposition (CVD) and atomic…
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Area-selective atomic layer deposition (AS-ALD) using small molecule inhibitors (SMIs) holds promise for thin-film patterning but suffers from selectivity loss over multiple cycles. This study explores the mechanisms causing this loss during Al2O3 growth with SiO2 as the non-growth surface, inhibited by…
Sung Sakong, Axel Groß, R. Jürgen Behm
As an example for bimetallic surfaces in general, we have systematically investigated the thermodynamic surface properties of bimetallic Ag/Pt(111) and Ag/Pd(111) surfaces, including pseudomorphic Ag film covered surfaces and M1Ag3/M(111) (M = Pt, Pd) monolayer surface alloys, by periodic density functional theory…
Dominik Christian Moritz, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk + 6 more
Stable InP(001) surfaces are characterized by fully occupied and empty surface states close to the bulk valence and conduction band edges, respectively. The present photoemission data show, however, a surface Fermi level pinning only slightly below the mid-gap energy that gives rise to an appreciable surface band…