Metal–Metal Bonding Stabilized Ground State Structure of Early Transition Metal Monoxide TM–MO (TM = Ti, Hf, V, Ta)

2016 ◽  
Vol 120 (18) ◽  
pp. 10009-10014 ◽  
Author(s):  
Linggang Zhu ◽  
Jian Zhou ◽  
Zhonglu Guo ◽  
Zhimei Sun
Keyword(s):  
Transition Metal ◽  
Ground State ◽  
Ground State Structure ◽  
State Structure ◽  
Early Transition Metal ◽  
Metal Bonding ◽  
Metal Metal ◽  
Early Transition

Aspects of metal-metal bonding in early-transition-metal dioxides

1985 ◽  
Vol 24 (12) ◽  
pp. 1741-1750 ◽  
Author(s):  
Jeremy K. Burdett ◽  
Timothy Hughbanks
Keyword(s):  
Transition Metal ◽  
Early Transition Metal ◽  
Metal Bonding ◽  
Metal Metal ◽  
Metal Dioxides ◽  
Early Transition

Quantifying the composition dependency of the ground-state structure, electronic property and phase-transition dynamics in ternary transition-metal-dichalcogenide monolayers

2020 ◽  
Vol 8 (2) ◽  
pp. 721-733
Author(s):  
Mingwei Chen ◽  
Linggang Zhu ◽  
Qifan Chen ◽  
Naihua Miao ◽  
Chen Si ◽  
...  
Keyword(s):  
Phase Transition ◽  
Transition Metal ◽  
Electronic Property ◽  
Ground State ◽  
Electronic Transition ◽  
Ground State Structure ◽  
Transition Metal Dichalcogenide ◽  
State Structure ◽  
Transition Dynamics

Structural and electronic transition in the ternary TMD monolayer via doping.

scholarly journals How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: A computational study

2021 ◽  
Author(s):  
Matthew Quesne ◽  
C. Richard A. Catlow ◽  
Nora Henriette De Leeuw
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Surface Properties ◽  
In Silico ◽  
Computational Study ◽  
Max Phase ◽  
Early Transition Metal ◽  
Silicon Carbides ◽  
Carbon Dioxide Hydrogenation ◽  
Early Transition

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to...

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