Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

2015 ◽  
Vol 17 (5) ◽  
pp. 3659-3672 ◽  
Author(s):  
Fazel Shojaei ◽  
Masoumeh Mousavi ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
O2 Activation

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤ m + n ≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT).

scholarly journals The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables

2015 ◽  
Vol 3 (16) ◽  
pp. 4039-4049 ◽  
Author(s):  
Xiu Yan Liang ◽  
Guiling Zhang ◽  
Peng Sun ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function

The electronic structures and transport properties of prototype carbon nanotube (CNT) (10,10) and boron–nitride nanotube (BNNT) (10,10) nanocables, including (VBz)n@CNT and (VBz)n@BNNT (where Bz = C6H6), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

Theoretical study on nanostructural modifications of the Si(111) surface

2019 ◽  
Vol 18 (01) ◽  
pp. 1950005
Author(s):  
Yue-Hang Dong ◽  
Xiao-Hui Liu ◽  
Wan-Sheng Su ◽  
Li-Zhen Zhao ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface Modifications ◽  
Thermal Stabilities ◽  
Functional Theory

Modified Si(111) surface with designed nanostructural modifications including grown pits, nanobars and nanoislands as well as deposited hill-, diamond- and cage-like nanoclusters were studied using density-functional theory (DFT) calculations. The thermal stabilities, electronic structures and optical properties of these various nanostructural modifications of the Si(111) surface were calculated and discussed. The results indicate that the optical absorption of the modified Si(111) surface can be enhanced by these surface modifications especially when depositing diamond-like nanoclusters on the surface.

A theoretical study of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures

2017 ◽  
Vol 5 (32) ◽  
pp. 16786-16795 ◽  
Author(s):  
Jingyu Qian ◽  
Qing Guo ◽  
Leijing Liu ◽  
Bin Xu ◽  
Wenjing Tian
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electrical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Lead Iodide ◽  
Functional Theory ◽  
3D Structures ◽  
2D And 3D

The electrical properties, optical properties and stabilities of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures have been investigated based on their electronic structures calculated by density functional theory (DFT).

Theoretical study on mechanical properties of polyethylene–SWCNT complexes

2016 ◽  
Vol 30 (03) ◽  
pp. 1650012
Author(s):  
Igor K. Petrushenko
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Young’S Modulus ◽  
Density Functional ◽  
Theoretical Study ◽  
Young's Modulus ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Orbital Hybridization

This paper studies the mechanical properties of polyethylene (PE)–Single-walled carbon nanotube (SWCNT) complexes by using density functional theory (DFT). At the PBE/SVP level, the Young’s modulus of the complexes is obtained as a function of PE content. It is established that, with increasing number of PE chains attached to the SWCNTs, the Young’s modulus monotonically decreases. The density of states (DOS) results show that no orbital hybridization exists between the PE chains and nanotubes. The results of this work are of importance for the design of composite materials employing SWCNTs.

Defect-free and Defective Surfaces of the Pyrochlore Oxide La2Zr2O7: A Theoretical Study

2011 ◽  
Vol 1370 ◽  
Author(s):  
Yves A. Mantz
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Perfect Crystal ◽  
Free Energies ◽  
Functional Theory ◽  
Lanthanum Zirconate ◽  
Pyrochlore Oxide

ABSTRACTIn this work, the low index faces of lanthanum zirconate (La2Zr2O7, LZ) are studied at the level of density-functional theory, representing the first theoretical attempt to characterize the surfaces of a pyrochlore oxide. All possible surface terminations formed by cleaving a perfect crystal are considered, as well as selected defective surfaces. After deriving the expression for the free energy of an LZ surface, surface free energies are computed. The most stable surface terminations are identified, their geometric and electronic structures discussed, and a motivation provided for calculating ratios of certain surface free energies more accurately for comparison to experimental results that will be obtained.

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