The structure of Au6Y+ in the gas phase

文献情報

出版日 2010-09-20

DOI 10.1039/C0CP00911C

インパクトファクター 3.676

著者

Torsten Wende, Risshu Bergmann, Gabriele Santambrogio, Gerard Meijer, Knut R. Asmis

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要旨

The geometric and electronic structure of the Au6Y+ cation is studied by gas phase vibrational spectroscopy combined with density functional theory calculations. The infrared photodissociation spectrum of Au6Y+·Ne is measured in the 95–225 cm−1 energy range and exhibits two characteristic absorption bands at 181 cm−1 and 121 cm−1. Based on DFT/BP86 quantum chemical calculations, the infrared spectrum is assigned to the lowest energy species found, an eclipsed C3v geometry. The 3D structure of Au6Y+ is considerably different from those previously found for both the neutral Au6Y (quasi-planar circular geometry) and the anionic Au6Y− (planar D6h symmetry). The different geometries are related to different electronic structures in agreement with 2D and 3D phenomenological shell models for metal clusters.

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.

The structure of Au6Y+ in the gas phase

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Physical Chemistry Chemical Physics

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