Adsorption of N2O on Cu(100): a combined scanning tunneling microscopy and density functional theory study

Literature Information

Publication Date 2008-01-21
DOI 10.1039/B716952C
Impact Factor 3.676
Authors

K. J. Franke, I. Fernández-Torrente, J. I. Pascual


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Abstract

The adsorption of N2O on Cu(100) has been studied by using scanning tunneling microscopy (STM). In the first molecular layer N2O forms a densely packed c(3 × 2) structure, in which the molecules occupy two different adsorption sites. The bonding strength of this layer is found to be very weak as revealed by a low desorption temperature and the formation of misalignments and defects. Density functional theory (DFT) finds a stable c(3 × 2) structure in which the molecules are considerably bent due to charge transfer. In model calculations for a 2 × 2 hollow phase we show that in order to reach the chemisorbed, bent configuration, the molecules have to pass an activation barrier. In the experimentally accessible range, this is apparently not possible and the molecules remain in a stable physisorbed state.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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