Massively Parallel Density Functional Theory Calculations of Large Transition Metal Clusters

2019 ◽  
pp. 173-176
Author(s):  
M.E. Gruner ◽  
G. Rollmann ◽  
A. Hucht ◽  
P. Entel
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Density Functional Theory Calculations ◽  
Massively Parallel ◽  
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.

scholarly journals Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

RSC Advances ◽  
2017 ◽  
Vol 7 (46) ◽  
pp. 29112-29121 ◽  
Author(s):  
Peter Kratzer ◽  
Sherif Abdulkader Tawfik ◽  
Xiang Yuan Cui ◽  
Catherine Stampfl
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Metal Porphyrins

Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations.

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