Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study

2022-09-19T17:24:47+02:00Tags: , , , |

Authors: Yanes-Rodríguez, R.; Cabrera-Ramírez, A.; Prosmiti, R. Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Publication date: 2022/06/01 DOI: 10.1039/d2cp00701k Abstract: The dynamics of the formation of a specific clathrate hydrate as well as its thermodynamic transitions depend on the interactions between the trapped molecules and the host water lattice. The molecular-level understanding of the different underlying processes [...]

Atom scattering as a probe of the surface electron-phonon interaction at conducting surfaces

2022-09-19T17:24:17+02:00Tags: |

Authors: Manson, J. R.; Benedek, G.; Miret-Artés, S. Journal: SURFACE SCIENCE REPORTS Publication date: 2022/05/01 DOI: 10.1016/j.surfrep.2022.100552 Abstract: An atomic projectile colliding with a surface at kinetic energies in the thermal or hyperthermal range interacts with and is reflected by the electronic density well in front of the first layer of target atoms, and it [...]

Subnanometer engineering: from clean catalysts and photocatalysts to new 2D polaronic materials

2020-11-04T10:20:16+01:00Tags: , , , , |

The AbinitSim Unit (IFF-CSIC) is conducting a research to uncover the special properties of the subnanometer-sized metal clusters, a new generation of catalysts and photocatalysts. In the latest work, it is shown how the decoration of perfect and reduced TiO2 surfaces with Ag5 atomic quantum clusters enables the stabilization of multiple surface polarons and then [...]

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