Ab Initio Study of Structure and Magnetism of Late Transition Metal Oxide TMnOm Clusters (TM = Fe, Co, Ni, n = 1, 2, m = 1–6)

2012 ◽  
Vol 12 (8) ◽  
pp. 6488-6493 ◽  
Author(s):  
Yanbiao Wang ◽  
Qian Chen ◽  
Jinlan Wang
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Ab Initio ◽  
Transition Metal Oxide ◽  
Late Transition Metal ◽  
Ab Initio Study ◽  
Late Transition

scholarly journals Charge Transfer Stabilization of Late Transition Metal Oxide Nanoparticles on a Layered Niobate Support

2015 ◽  
Vol 137 (51) ◽  
pp. 16216-16224 ◽  
Author(s):  
Megan E. Strayer ◽  
Thomas P. Senftle ◽  
Jonathan P. Winterstein ◽  
Nella M. Vargas-Barbosa ◽  
Renu Sharma ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Transition Metal ◽  
Metal Oxide ◽  
Metal Oxide Nanoparticles ◽  
Transition Metal Oxide ◽  
Oxide Nanoparticles ◽  
Late Transition Metal ◽  
Late Transition ◽  
Layered Niobate

Alkane activation on crystalline metal oxide surfaces

2014 ◽  
Vol 43 (22) ◽  
pp. 7536-7547 ◽  
Author(s):  
Jason F. Weaver ◽  
Can Hakanoglu ◽  
Abbin Antony ◽  
Aravind Asthagiri
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Bond Activation ◽  
Oxide Surfaces ◽  
Late Transition Metal ◽  
Alkane Activation ◽  
Metal Oxide Surfaces ◽  
Metal Atoms ◽  
Late Transition ◽  
Crystalline Metal

Late transition-metal oxide surfaces that expose coordinatively-unsaturated metal atoms promote the formation and bond activation of alkane σ-complexes.

An Ab Initio Investigation of a Grain Boundary in a Transition Metal Oxide

1995 ◽  
Vol 408 ◽  
Author(s):  
I. Dawson ◽  
P. D. Bristowe. ◽  
M. C. Payne ◽  
M-H. Lee
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Grain Boundary ◽  
Metal Oxide ◽  
Total Energy ◽  
Ab Initio ◽  
Transition Metal Oxide ◽  
The Stability ◽  
Energy Plane ◽  
Translation State

AbstractWe have used ab initio total energy plane wave pseudopotential methods to perform the first completely ab initio investigation of the atomic and electronic structure of a grain boundary in a transition metal oxide. The ∑ = 15 (210)[001] tilt boundary in rutile TiG2 is studied using the conjugate gradients iterative minimisation technique for performing total energy calculations within the LDA and pseudopotential approximations. The stability of the experimentally observed translation state of the boundary is confirmed, and some insight is gained into its electronic structure.

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