Art

J-GLOBAL ID：201802222567340544   Reference number：18A1227057

Theoretical Study of the Relationship between the Geometry and the Orbital Hybridization in the CuAl_n^- (n = 11-13) Cluster

CuAl_n^-(n=11~13)クラスタにおける幾何学と軌道混成の間の関係の理論的研究

Author (3)： Ishibashi Chiaki (Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology) ,  Matsuzawa Hidenori (Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology) ,  Matsuzawa Hidenori (Department of Applied Chemistry, Faculty of Engineering, Chiba Institute of Technology)
Material： Bulletin of the Chemical Society of Japan  (Bull Chem Soc Jpn)
Volume： 91  Issue： 6  Page： 940-949(J-STAGE)  Publication year： 2018 
JST Material Number： G0450A  ISSN： 0009-2673  CODEN： BCSJA8  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： *molecular cluster ,  *copper complex ,  *aluminum complex ,  density functional method ,  characteristic ,  state density ,  configuration mixing
Semi thesaurus term： B3LYP method ,  geometric features ,  orbital hybridization ,  partial density of state

Author keywords (3)： B3LYP ,  Partial density of states (PDOS) ,  Cu-Al cluster

JST classification (2)： Molecular compounds  (CE02000C) ,  Electronic structure of molecules  (BH05010Q)

Reference (38)：

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• 2) W. Ekardt, Phys. Rev. B 1984, 29, 1558.
• 3) W. A. de Heer, W. D. Knight, M. Y. Chou, M. L. Cohen, Solid State Phys. 1987, 40, 93.
• 4) M. L. Cohen, M. Y. Chou, W. D. Knight, W. A. de Heer, J. Phys. Chem. 1987, 91, 3141.
• 5) X. Li, H. Wu, X.-B. Wang, L.-S. Wang, Phys. Rev. Lett. 1998, 81, 1909.

Terms in the title (5)： クラスタ ,  幾何学 ,  軌道混成 ,  理論 ,  研究