Two hydrogen ligands on tetrairidium clusters: a relativistic density functional study

文献情報

出版日 2006-06-23

DOI 10.1039/B605484F

インパクトファクター 3.676

著者

Sven Krüger, Chuenchit Bussai, Alexander Genest, Notker Rösch

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要旨

Structural and energetic properties of Ir4H2 have been determined by applying a relativistic density functional method. As previously obtained for Ir4H, terminal coordination of H ligands is preferred, in contrast to some other transition metals. Square-planar Ir4 isomers with an H binding energy of up to 318 kJ mol−1 per atom were determined as the most stable structures of Ir4H2. Isomers with a tetrahedral or butterfly structure of the metal framework exhibit average H atom binding energies of up to ∼300 kJ mol−1. For all three types of isomers, a surprisingly large number of stable minima was identified. Unexpectedly, structural as well as energetic properties of Ir4H2 complexes are very similar to Ir4H. Thus binding of an H atom to Ir4 is only slightly affected by the presence of a second H ligand. In all cases examined, the reaction H2 + Ir4→ H2Ir4 was found to be exothermic with reaction energies of up to 170 kJ mol−1.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

Two hydrogen ligands on tetrairidium clusters: a relativistic density functional study

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