Evolution of the structural and electronic properties of beryllium-doped aluminum clusters: comparison with neutral and cationic aluminum clusters

2012 ◽  
Vol 14 (47) ◽  
pp. 16467 ◽  
Author(s):  
Wei-Ming Sun ◽  
Ying Li ◽  
Di Wu ◽  
Zhi-Ru Li
Keyword(s):  
Electronic Properties ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

Evolution of the structural and electronic properties of small alkali metal-doped aluminum clusters

2017 ◽  
Vol 1099 ◽  
pp. 55-63 ◽  
Author(s):  
K.O. Alcantar-Medina ◽  
M. Herrera-Trejo ◽  
A. Tlahuice-Flores ◽  
S. Martinez-Vargas ◽  
J. Oliva ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Electronic Properties ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Metal Doped

Structural and electronic properties of ZnMgO/ZnO quantum wells

2005 ◽  
Vol 38 (4-6) ◽  
pp. 455-463 ◽  
Author(s):  
C. Morhain ◽  
X. Tang ◽  
M. Teisseire-Doninelli ◽  
B. Lo ◽  
M. Laügt ◽  
...  
Keyword(s):  
Quantum Wells ◽  
Electronic Properties ◽  
Structural And Electronic Properties

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties
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