Premium
Analysis of Electronic Structures and Chemical Bonding of Metal‐rich Compounds. 2. Presence of Dimer ( T – T ) 4– and Isolated T 2– Anions in the Polar Intermetallic Cr 5 B 3 ‐Type Compounds AE 5 T 3 ( AE = Ca, Sr; T = Au, Ag, Hg, Cd, Zn)
Author(s) -
Lee Changhoon,
Whangbo MyungHwan,
Köhler Jürgen
Publication year - 2010
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200900421
Subject(s) - crystallography , dimer , covalent bond , atomic orbital , transition metal , chemistry , alkaline earth metal , metal , electronic structure , chemical bond , density functional theory , ion , computational chemistry , physics , electron , biochemistry , organic chemistry , quantum mechanics , catalysis
First principles density functional calculations were carried out to probe the oxidation states of the transition‐metal and alkaline‐earth elements in the Cr 5 B 3 ‐type compounds AE 5 T 3 consisting of T 2 dimers and isolated T atoms (i.e., Ca 5 Au 3 , Ca 5 Ag 3 , Ca 5 Hg 3 , Sr 5 Cd 3 , and Ca 5 Zn 3 ). The electronic structures of all these AE 5 T 3 compounds are best described as [( AE 2+ ) 5 ( T – T ) 4– ( T 2– )]+4e – . In the covalent bonding of the AE 2+ ions with the transition metal anions T 2– , the ( n –1)d orbitals of AE 2+ contribute more than the n s and n p orbitals of AE 2+ .