Size dependent structural and electronic properties of MgO nanotube clusters

2009 ◽  
Vol 109 (2) ◽  
pp. 349-356 ◽  
Author(s):  
Liang Chen ◽  
Can Xu ◽  
Xiaofang Zhang ◽  
Chuan Cheng ◽  
Tao Zhou
Keyword(s):  
Electronic Properties ◽  
Size Dependent ◽  
Structural And Electronic Properties

Size-dependent structural and electronic properties of ZnS nanofilms: An ab initio study

2010 ◽  
Vol 108 (6) ◽  
pp. 064317 ◽  
Author(s):  
Xuejuan Zhang ◽  
Hongyu Zhang ◽  
Tao He ◽  
Mingwen Zhao
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Study ◽  
Size Dependent ◽  
Structural And Electronic Properties

scholarly journals First-Principles Studies on the Structural and Electronic Properties of As Clusters

Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1596 ◽  
Author(s):  
Jialin Yan ◽  
Jingjing Xia ◽  
Qinfang Zhang ◽  
Binwen Zhang ◽  
Baolin Wang
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Binding Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Size Dependent ◽  
Structural And Electronic Properties ◽  
Homo Lumo

Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2–24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n ≥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

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