Molecular and Electronic Structures of Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal−Metal Bonds

2003 ◽  
Vol 125 (30) ◽  
pp. 9116-9128 ◽  
Author(s):  
Diran Herebian ◽  
Eberhard Bothe ◽  
Frank Neese ◽  
Thomas Weyhermüller ◽  
Karl Wieghardt
Keyword(s):  
Electronic Structures ◽  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds

First-principles investigation on environmental embrittlement of TiAl

1998 ◽  
Vol 13 (2) ◽  
pp. 290-301 ◽  
Author(s):  
Y. Liu ◽  
K. Y. ◽  
J. H. Zhang ◽  
G. Lu ◽  
Z. Q. Hu
Keyword(s):  
Hydrogen Embrittlement ◽  
First Principles ◽  
Electronic Structures ◽  
Bond Order ◽  
Environmental Embrittlement ◽  
Cohesive Properties ◽  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds ◽  
Mn Doped

To investigate the hydrogen embrittlement and Mn ductilization effects in TiAl, the electronic structures of pure, H-doped, Mn-doped, and Mn, H-codoped TiAl have been studied by the first-principles discrete variational Xa calculations. Local environmental total bond order (LTBO), which is developed for the description of the cohesive properties in a local atom environment involving impurities, should be regarded as a new microscopic criterion for embrittlement. The larger LTBO presents the stronger cohesion and the better ductility of the system. Our results show that H obviously decreases LTBO while Mn increases it, which suggests H as an embrittler while Mn as a ductilizer. It is of key importance to understand hydrogen embrittlement in which hydrogen causes the weakening of its surrounding metal-metal bonds.

One-dimensional complexes extended by unbridged metal–metal bonds based on a HOMO–LUMO interaction at the dz2orbital between platinum and heterometal atoms

2017 ◽  
Vol 46 (17) ◽  
pp. 5474-5492 ◽  
Author(s):  
Kazuhiro Uemura
Keyword(s):  
Electronic Structures ◽  
Dimensional Chain ◽  
One Dimensional ◽  
Chain Complexes ◽  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds ◽  
Homo Lumo

Crystal and electronic structures of seventeen heterometallic one-dimensional chain complexes are reviewed and discussed.

Compounds with Unbridged Dative Metal−Metal Bonds of Formula (R3P)2(OC)3OsW(CO)5and Related Complexes

2000 ◽  
Vol 19 (24) ◽  
pp. 5049-5062 ◽  
Author(s):  
Faming Jiang ◽  
Hilary A. Jenkins ◽  
Kumar Biradha ◽  
Harry B. Davis ◽  
Roland K. Pomeroy ◽  
...  
Keyword(s):  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds

Metal–metal bonds between elements of Groups IVAand IVB

1968 ◽  
Vol 0 (5) ◽  
pp. 260-261 ◽  
Author(s):  
R. S. P. Coutts ◽  
P. C. Wailes
Keyword(s):  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds
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