Systematic cluster growth: a structure search method for transition metal clusters

2021 ◽  
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Transition Metal ◽  
Growth Pattern ◽  
Search Strategy ◽  
Metal Clusters ◽  
Structural Evolution ◽  
Search Method ◽  
Cluster Growth ◽  
Transition Metal Clusters ◽  
Structure Search ◽  
Systematic Cluster

The systematic cluster growth (SCG) method is a biased structure search strategy based on a seeding process for investigating the structural evolution and growth pattern of transition metal clusters.

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

2021 ◽  
Author(s):  
Saber Gueddida ◽  
Michael Badawi ◽  
Tejraj Aminabhavi ◽  
Sébastien Lebègue
Keyword(s):  
Transition Metal ◽  
Competitive Adsorption ◽  
Metal Clusters ◽  
Hydrocarbon Fuel ◽  
Energy Performance ◽  
Transition Metal Clusters ◽  
Gas Emissions ◽  
Toxic Gas

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.

Soluble lanthanide-transition-metal clusters Ln36Co12 as effective molecular electrocatalysts for water oxidation

2021 ◽  
Vol 57 (29) ◽  
pp. 3611-3614
Author(s):  
Rong Chen ◽  
Chao-Long Chen ◽  
Ming-Hao Du ◽  
Xing Wang ◽  
Cheng Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Synergistic Effect ◽  
Water Oxidation ◽  
Metal Clusters ◽  
Bond Formation ◽  
Transition Metal Clusters ◽  
Oxidation Activity ◽  
Acidic Conditions ◽  
Effective Water

The stable 48-metal Ln36Co12 clusters show an effective water oxidation activity under weak acidic conditions because of the synergistic effect between lanthanide and transition metals in O–O bond formation.

Magnetic properties of free alkali and transition metal clusters

1991 ◽  
Vol 19 (1-4) ◽  
pp. 241-245 ◽  
Author(s):  
W. Heer ◽  
P. Milani ◽  
A. Ch�telain
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Metal Clusters ◽  
Free Alkali ◽  
Transition Metal Clusters

Molecular orbital study of heterometallic M3C2 organo-transition-metal clusters: orientation of the alkyne moiety

1985 ◽  
Vol 24 (2) ◽  
pp. 218-224 ◽  
Author(s):  
Jean Francois Halet ◽  
Jean Yves Saillard ◽  
Roland Lissillour ◽  
Michael J. McGlinchey ◽  
Gerard Jaouen
Keyword(s):  
Transition Metal ◽  
Molecular Orbital ◽  
Metal Clusters ◽  
Transition Metal Clusters ◽  
Molecular Orbital Study ◽  
Orbital Study

Role of population analysis in LCAO-MO theory of transition-metal clusters

1975 ◽  
Vol 25 (11) ◽  
pp. 1201-1207 ◽  
Author(s):  
J. Málek ◽  
R. A. Evarestov ◽  
A. N. Ermoshkin ◽  
B. Hejda ◽  
K. Polák
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Population Analysis ◽  
Transition Metal Clusters ◽  
Lcao Mo Theory ◽  
Lcao Mo ◽  
Mo Theory

Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces – computational studies with the program ParaGauss

2015 ◽  
Vol 17 (43) ◽  
pp. 28463-28483 ◽  
Author(s):  
Thomas M. Soini ◽  
Notker Rösch
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Scaling Relations ◽  
Computational Studies ◽  
Transition Metal Clusters ◽  
Size Dependent ◽  
Adsorption Complexes

Scaling relations on the basis of accurate DFT results are a useful tool for analyzing size-dependent properties of transition metal clusters and adsorption complexes on such systems.

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