Size Dependent Structural and Electronic Properties of Graphene Nanoribbons: A Density Functional Investigation

2015 ◽  
Vol 21 (9) ◽  
pp. 2709-2712
Author(s):  
Sandeep Kumar ◽  
Hitesh Sharma
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Size Dependent ◽  
Structural And Electronic Properties ◽  
Functional Investigation

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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