scholarly journals Density functional theory study of palladium cluster adsorption on a graphene support

RSC Advances ◽  
2020 ◽  
Vol 10 (35) ◽  
pp. 20595-20607 ◽  
Author(s):  
Riaz Hussain ◽  
Muhammad Saeed ◽  
Muhammad Yasir Mehboob ◽  
Saif Ullah Khan ◽  
Muhammad Usman Khan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Graphene Nanocomposites ◽  
Palladium Cluster ◽  
Mechanical Methods

The geometric, thermodynamic and electronic properties of Pd–graphene nanocomposites are comprehensively studied through quantum mechanical methods.

scholarly journals Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

2019 ◽  
Vol 13 (4) ◽  
pp. 357-364
Author(s):  
R. Majidi ◽  
H. Eftekhari ◽  
H. Bayat ◽  
Kh. Rahmani ◽  
A. M. Khairogli
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gaps ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nanoelectronic Devices ◽  
Hexagonal Shape ◽  
Structural And Electronic Properties ◽  
Cohesive Energies

Abstract The effect of BN nanodots with hexagonal shape on the electronic properties of α- and β-graphyne sheets is investigated. The structural and electronic properties of α- and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α- and β-graphyne sheets. It means BN nanodots change α- and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α- and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α- and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.

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