scholarly journals Crystalline Moduli of Polymers, Evaluated from Density Functional Theory Calculations under Periodic Boundary Conditions

ACS Omega ◽  
2018 ◽  
Vol 3 (5) ◽  
pp. 4824-4835 ◽  
Author(s):  
Taiga Kurita ◽  
Yuichiro Fukuda ◽  
Morihiro Takahashi ◽  
Yuji Sasanuma
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Density Functional ◽  
Periodic Boundary ◽  
Density Functional Theory Calculations ◽  
Periodic Boundary Conditions ◽  
Functional Theory

scholarly journals Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

2017 ◽  
Vol 19 (15) ◽  
pp. 9889-9899 ◽  
Author(s):  
Jordi Casanovas ◽  
David Zanuy ◽  
Carlos Alemán
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Dft Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Theoretical Study ◽  
Periodic Boundary Conditions ◽  
Polymer Chains ◽  
Functional Theory

The effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO4− has been examined using density functional theory (DFT) calculations with periodic boundary conditions (PBCs).

Density functional studies of small silicon clusters adsorbed on graphene

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38680-38689 ◽  
Author(s):  
Yongliang Yong ◽  
Xiping Hao ◽  
Chao Li ◽  
Xiaohong Li ◽  
Tongwei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Electronic Properties ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Functional Studies ◽  
Structural And Electronic Properties

The structural and electronic properties of small Sin clusters (n = 1–6, 10) adsorbed on graphene are studied by use of density functional theory within periodic boundary conditions.

Studying of B, N, S, Si and P Doped (5, 5) Carbon Nanotubes by the Density Functional Theory

2012 ◽  
Vol 463-464 ◽  
pp. 1488-1492 ◽  
Author(s):  
Yan Li Wang ◽  
Ke He Su ◽  
Jun Ping Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Periodic Boundary ◽  
Energy Gap ◽  
Periodic Boundary Conditions ◽  
Functional Theory ◽  
Energy Gaps ◽  
The Density Functional Theory ◽  
Metal Conductivity

The B, N, S, Si and P atoms doped single walled (5, 5) carbon nanotubes were studied by density functional theory B3LYP/3-21G (d) with the periodic boundary conditions. The ultra long tube models were calculated and the structures, energies and the band structures were obtained. The N, Si and S doped nanotubes have narrow energy gap with metal conductivity whereas B and P doped nanotubes have overlapped energy gaps with or semi-metal conductivity.

A computational study of bulk porous two-dimensional polymers related to graphyne

2016 ◽  
Vol 18 (31) ◽  
pp. 21305-21314 ◽  
Author(s):  
A. Sánchez-González ◽  
J. A. Dobado ◽  
M. Torneiro
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Periodic Boundary ◽  
Computational Study ◽  
Periodic Boundary Conditions ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Triple Bonds ◽  
2D Polymers

We use density functional theory methods with periodic boundary conditions to investigate the stacking arrangements of the bulk 2D polymers multilayer porous graphyne, the analog in which the triple bonds are substituted by double bonds and the related carbon allotrope multilayer graphyne.

Polyanionic identity of Ca2Zn2(V3O10)(VO4) photocatalyst manifested by X-ray powder diffraction and periodic boundary density functional theory calculations

CrystEngComm ◽  
2015 ◽  
Vol 17 (40) ◽  
pp. 7772-7777 ◽  
Author(s):  
Artem A. Babaryk ◽  
Ievgen V. Odynets ◽  
Sergei Khainakov ◽  
Santiago Garcia-Granda ◽  
Nikolay S. Slobodyanik
Keyword(s):  
Density Functional Theory ◽  
General Formula ◽  
Powder Diffraction ◽  
Density Functional ◽  
Periodic Boundary ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray ◽  
Boundary Density

The structure of photocatalytic and photoluminescent binary vanadate of the general formula “CaZnV2O7” has been investigated using X-ray powder diffraction.

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