A first-principles study of K adsorption on Pb(111)
Literature Information
Wenzhen Lai, Wuying Huang, Daiqian Xie
Ab initio total-energy density functional theory calculations with supercell models have been employed to investigate the R30° and (2 × 2) structures of K on the Pb(111) surface. Four “on-surface” sites and a substitutional site were considered. The calculations showed that the substitutional site is more stable than all the on-surface sites, due to its low vacancy formation energy. The calculated R30° geometry agrees well with the LEED results. The density-of-states analysis indicates that the K atom loses part of its loosely bound valence s electron. From the electron density distributions, it was found that the lowering of the work function after the substitutional adsorption can be attributed to the dipole moment, associated with the positively polarized adsorbate atom that is characterized by charge depletion from the K vacuum sides and charge accumulation in the region between K and Pb atoms. Our results indicate that the bonding of K with the Pb(111) surface has a mixed ionic and metallic bond character.
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Physical Chemistry Chemical Physics

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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