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.

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.

ChemInform Abstract: EXPERIMENTS ON THE HOMO-LUMO NATURE OF METAL-METAL BONDS

1979 ◽  
Vol 10 (51) ◽  
Author(s):  
H. BEURICH ◽  
T. MADACH ◽  
F. RICHTER ◽  
H. VAHRENKAMP
Keyword(s):  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds ◽  
Homo Lumo

Experiments on the HOMO-LUMO Nature of Metal-Metal Bonds

1979 ◽  
Vol 18 (9) ◽  
pp. 690-691 ◽  
Author(s):  
Harald Beurich ◽  
Thomas Madach ◽  
Felix Richter ◽  
Heinrich Vahrenkamp
Keyword(s):  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds ◽  
Homo Lumo
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