scholarly journals ENHANCEMENT OF GRAPHENE BINDING ENERGY BY Ti 1ML INTERCALATION BETWEEN GRAPHENE AND METAL SURFACES

2012 ◽  
Vol 11 ◽  
pp. 139-144
Author(s):  
TOMOAKI KANEKO ◽  
HIROSHI IMAMURA
Keyword(s):  
Binding Energy ◽  
Total Energy ◽  
Electronic Properties ◽  
Metal Surface ◽  
First Principles ◽  
Metal Surfaces ◽  
Energy Calculations ◽  
Metal Atoms ◽  
Structural And Electronic Properties

We theoretically investigate the effects of intercalation of a thin Ti layer between graphene (Gr) and metal surface ( Au , Ag , Al , Pt , and Pd ) on structural and electronic properties by using the first-principles total energy calculations. We find that the strongest binding energy is realized when 1 monolayer (ML) of Ti is intercalated between Gr and a metal surface independent of the metal atoms, which is 0.08-0.15 eV larger than that for Gr absorbed on a Ti (0001) surface. As the number of Ti layers increases, the binding energy monotonically decreases and converges to that for Gr adsorbed onto the Ti surface. We show that the origin of the enhancement of binding energy can be classified into two classes by considering the affinity of Ti for the metal surfaces.

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.

First-principles prediction of the structural and electronic properties of GaxY1−xN compounds

2014 ◽  
Vol 95 ◽  
pp. 509-516 ◽  
Author(s):  
Youcef Cherchab ◽  
Mohamed Azzouz ◽  
Rafael González-Hernández ◽  
Khedija Talbi
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Structural And Electronic Properties
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