Calcium d States: Chemical Bonding of CaC 6 | Zendy

Deng Shuiquan | Zendy; Simon Arndt | Zendy; Köhler Jürgen | Zendy

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Calcium d States: Chemical Bonding of CaC 6

Author(s) -

Deng Shuiquan,

Simon Arndt,

Köhler Jürgen

Publication year - 2008

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.200801985

Subject(s) - chemical bond , character (mathematics) , fermi level , topology (electrical circuits) , isotope , electronic band structure , chemistry , electron localization function , crystallography , calcium , chemical physics , materials science , atomic physics , electron , physics , condensed matter physics , computational chemistry , quantum mechanics , mathematics , combinatorics , geometry , metallurgy

The Ca 3d state is a necessary and sufficient condition to produce an interlayer band in CaC 6 according to model and first‐principles studies, and this band cannot be considered to be a free‐electron band. Involvement of the Ca 3d state in the chemical bonding and its tight‐binding character explain the unusual Ca isotope effect in CaC 6 . The picture shows the orbital topology of one of the Fermi states of CaC 6 .

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