Elastic polarizable environment cluster embedding approach for water adsorption on the α-Al2O3(0001) surface. A density functional study

2004 ◽  
Vol 6 (18) ◽  
pp. 4505-4513 ◽  
Author(s):  
Lyudmila V. Moskaleva ◽  
Vladimir A. Nasluzov ◽  
Zhao-Xu Chen ◽  
Notker Rösch
Keyword(s):  
Density Functional ◽  
Water Adsorption ◽  
Functional Study ◽  
Density Functional Study ◽  
Α Al2o3

Cu, Ag and Au atoms deposited on the α-Al2O3(0001) surface: a comparative density functional study

2005 ◽  
Vol 575 (1-2) ◽  
pp. 189-196 ◽  
Author(s):  
Norge Cruz Hernández ◽  
Jesús Graciani ◽  
Antonio Márquez ◽  
Javier Fdez Sanz
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Α Al2o3

Nanosized CoO Films on the α-Al2O3 (0001) Surface: A Density Functional Study

2013 ◽  
Vol 117 (44) ◽  
pp. 22714-22722 ◽  
Author(s):  
Ala’ Zayed ◽  
Antonio M. Márquez ◽  
Javier Fdez. Sanz
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Α Al2o3

Exploring the water adsorption and reactivity in series of doped aluminum cluster anions

2021 ◽  
Author(s):  
Martin Šulka ◽  
Katarína Šulková ◽  
Andrej Antusek
Keyword(s):  
Density Functional ◽  
Water Adsorption ◽  
Functional Study ◽  
Cluster Anions ◽  
Aluminum Cluster ◽  
Density Functional Study ◽  
In Series ◽  
Adsorption Of Water

We present a systematic density functional study of central- and surface-doped aluminum cluster anions Al12X- (X=Mg, B, Ga, Si, P, Sc-Zn), their interactions and reactivity with water. Adsorption of water...

Adsorption of Pd and Pt atoms on α-Al2O3(): density functional study of cluster models embedded in an elastic polarizable environment

2003 ◽  
Vol 525 (1-3) ◽  
pp. 173-183 ◽  
Author(s):  
Vladimir V. Rivanenkov ◽  
Vladimir A. Nasluzov ◽  
Alexey M. Shor ◽  
Konstantin M. Neyman ◽  
Notker Rösch
Keyword(s):  
Density Functional ◽  
Cluster Models ◽  
Functional Study ◽  
Density Functional Study ◽  
Α Al2o3
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