Oihana Galparsoro, Raidel Martin Barrios, Paulo Enrique Ibáñez Almaguer, Maykel Marquez Mijares, José David Cremé, Yosvany Silva Solís, Jesus Rubayo-Soneira, Cedric Crespos, P. Larregaray
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引用次数: 0
Abstract
Molecular dynamics simulations are performed to investigate the influence of isotope substitutions in Eley-Rideal recombination dynamics of hydrogen isotopes from the (100) and (110) surfaces of tungsten. Dissipation to electrons and phonons is taken into account by respectively the Local Density Friction Approximation and the General Langevin Oscillator, effective models which have been intensively used in the recent years. As the coupling to surface phonons and electrons might be altered by the mass combination, the main objective of the paper is to assess the role of dissipation to the surface in the course of abstraction. It has been observed that the mass of the projectile is the main determinant of the competence of the energy dissipation channels.
期刊介绍：
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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