Geometric Transition and Electronic Properties of Titanium-Doped Aluminum Clusters: AlnTi (n = 2–24)

2013 ◽  
Vol 117 (12) ◽  
pp. 2590-2597 ◽  
Author(s):  
Yawen Hua ◽  
Yiliang Liu ◽  
Gang Jiang ◽  
Jiguang Du ◽  
Jun Chen
Keyword(s):  
Electronic Properties ◽  
Aluminum Clusters ◽  
Geometric Transition

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.

Geometries, stabilities and electronic properties of bimetallic AlnPdm (n = 1–10, m = 1,2) clusters

2018 ◽  
Vol 32 (07) ◽  
pp. 1850073
Author(s):  
Ya-Fen Li ◽  
Fu-Qiang Zhang ◽  
Fang-Qin Ren ◽  
Wen-Jin Ma
Keyword(s):  
Electronic Properties ◽  
Three Dimensional ◽  
Dft Method ◽  
Electron Cloud ◽  
Nonlinear Optical Effect ◽  
Aluminum Clusters ◽  
Surface Sites ◽  
Orbital Hybridization ◽  
Peripheral Position ◽  
Pd Clusters

The geometries, stabilities and electronic properties of Al[Formula: see text]Pd[Formula: see text] (n = 1–10, m = 1, 2) have been systematically investigated by using the DFT method at B3PW91/GENECP level. The optimized results indicate that the lowest-energy structures of Al[Formula: see text]Pd clusters prefer to form three-dimensional (3D) structures and the Pd atom occupies a peripheral position of Al[Formula: see text]Pd clusters. The most stable Al[Formula: see text]Pd2 clusters can be obtained by adding one Al atom to the most stable structure of Al[Formula: see text]Pd2 clusters except for n = 7 and 10. The two Pd atoms are found to occupy the exclusive surface sites. The analysis of stabilities reveals that Al3Pd[Formula: see text] and Al7Pd[Formula: see text] clusters are more stable than their neighbors. The doping of Pd atoms enhances the stabilities of aluminum clusters. The charges always transfer from Al atoms to Pd atoms in Al[Formula: see text]Pd[Formula: see text] clusters. There exists strong spd orbital hybridization between Pd and Al. The results of polarizability imply that the nucleus and electron cloud of these clusters are easily affected by the external field and the nonlinear optical effect of Al[Formula: see text]Pd and Al[Formula: see text]Pd2 clusters is enhanced with the increase of cluster size.

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

scholarly journals DFT and CCSD(T) electronic properties and structures of aluminum clusters: Alnx (n=1–9, x=0, ±1)

2013 ◽  
Vol 568-569 ◽  
pp. 42-48 ◽  
Author(s):  
Valéria O. Kiohara ◽  
Edson F.V. Carvalho ◽  
Carlos W.A. Paschoal ◽  
Francisco B.C. Machado ◽  
Orlando Roberto-Neto
Keyword(s):  
Electronic Properties ◽  
Aluminum Clusters

Geometrical Structures and Electronic Properties of Copper-Doped Aluminum Clusters

2012 ◽  
Vol 25 (2) ◽  
pp. 169-176 ◽  
Author(s):  
Xi-hui Cheng ◽  
Da-jun Ding ◽  
Yong-gang Yu ◽  
Ming-xing Jin
Keyword(s):  
Electronic Properties ◽  
Geometrical Structures ◽  
Aluminum Clusters
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