Dynamics of Adatom Motion under the Influence of Mutual Interactions:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>O</mml:mi><mml:mi>/</mml:mi><mml:mi>Ru</mml:mi><mml:mo>(</mml:mo><mml:mn>0001</mml:mn><mml:mo>)</mml:mo></mml:math>

Renisch, Steffen; Schuster, Rolf; Wintterlin, Joost; Ertl, G.

doi:10.1103/physrevlett.82.3839

Cited by 98 publications

(65 citation statements)

References 15 publications

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“…Also two types of adsorption sites were included, namely, the hcp-and fcc-hollow site, and also interactions between the O atoms in these two types of hollow sites were included up to third neighbor distances. The calculated interaction parameters agree well with those determined recently from STM studies [37]. Quantitative information on adsorbate-adsorbate interactions have also been obtained for nitrogen on Fe(1 0 0) from STM investigations [38].…”

Section: Surface Phase Transitions and Thermal Desorptionsupporting

confidence: 76%

Catalysis and corrosion: the theoretical surface-science context

et al. 2002

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NNumerous experiments in ultra-high vacuum as well as (T ¼ 0 K, p ¼ 0) theoretical studies on surfaces have been performed over the last decades in order to gain a better understanding of the mechanisms, which, for example, underlie the phenomena of catalysis and corrosion. Often the results achieved this way cannot be extrapolated directly to the technologically relevant situation of finite temperature and high pressure. Accordingly, modern surface science has realized that bridging the so-called pressure gap (getting out of the vacuum) is the inevitable way to go. Of similar importance are studies in which the temperature is changed systematically (warming up and cooling down). Both aspects are being taken into account in recent experiments and ab initio calculations.In this paper we stress that there is still much to learn and important questions to be answered concerning the complex atomic and molecular processes which occur at surfaces and actuate catalysis and corrosion, although significant advances in this exciting field have been made over the years. We demonstrate how synergetic effects between theory and experiment are leading to the next step, which is the development of simple concepts and understanding of the different modes of the interaction of chemisorbed species with surfaces. To a large extent this is being made possible by recent developments in theoretical methodology, which allow to extend the ab initio (i.e., starting from the selfconsistent electronic structure) approach to poly-atomic complexes with 10,000 and more atoms, time scales of seconds, and involved statistics (e.g., ab initio molecular dynamics with 10,000 and more trajectories). In this paper we will 1. sketch recent density-functional theory based hybrid methods, which bridge the length and time scales from those of electron orbitals to meso-and macroscopic proportions, and 2. present some key results on properties of surfaces, demonstrating their role in corrosion and heterogeneous catalysis.In particular we discuss • the influence of the ambient gas phase on the surface structure and stoichiometry, • adsorbate phase transitions and thermal desorption, and • the role of atoms' dynamics and statistics for the surface chemical reactivity.

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Section: Surface Phase Transitions and Thermal Desorptionsupporting

confidence: 76%

Catalysis and corrosion: the theoretical surface-science context

et al. 2002

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“…In the past, information on diffusion of gas species has mainly been obtained from macroscopic diffusion experiments [1], in which the measured diffusion constant, derived through Fick's law, is in general an average over different diffusion processes. Recently, it has been demonstrated that microscopic information on surface diffusion of gas species can be obtained using scanning tunneling microscopy (STM) to track the position of individual adatoms on single crystal surfaces [2][3][4][5].…”

Section: (Received 13 January 2000)mentioning

confidence: 99%