Electronic Structure of Transition Metal Clusters from Density Functional Theory. 1. Transition Metal Dimers

1996 ◽  
Vol 100 (2) ◽  
pp. 565-572 ◽  
Author(s):  
Masafumi Harada ◽  
Hervé Dexpert
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Transition Metal Clusters ◽  
Functional Theory

CO adsorption on transition metal clusters: Trends from density functional theory

2008 ◽  
Vol 602 (10) ◽  
pp. 1858-1862 ◽  
Author(s):  
Constantinos D. Zeinalipour-Yazdi ◽  
Andrew L. Cooksy ◽  
Angelos M. Efstathiou
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Co Adsorption ◽  
Transition Metal Clusters ◽  
Functional Theory

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigation

2017 ◽  
Vol 19 (23) ◽  
pp. 15484-15502 ◽  
Author(s):  
Anderson S. Chaves ◽  
Maurício J. Piotrowski ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Transition Metal Clusters ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

Subnanometric transition-metal (TM) clusters have attracted great attention due to their unexpected physical and chemical properties, leastwise compared to their bulk counterparts.

Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS2 nanoribbons

2017 ◽  
Vol 19 (36) ◽  
pp. 24594-24604 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyu Zhou ◽  
Jiansheng Zhong ◽  
Xiaoyong Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Transition Metal Doping ◽  
Hydrogen Passivation ◽  
Metal Doping ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS2 nanoribbons (AMoS2NRs) with full hydrogen passivation have been investigated using density functional theory.

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