Graphene surface induced specific self-assembly of poly(3-hexylthiophene) for nanohybrid optoelectronics: from first-principles calculation to experimental characterizations

Soft Matter ◽  
2013 ◽  
Vol 9 (22) ◽  
pp. 5355 ◽  
Author(s):  
Do Hwan Kim ◽  
Hyo Sug Lee ◽  
Hyeon-Jin Shin ◽  
Yoon-Su Bae ◽  
Kang-Hyuck Lee ◽  
...  
Keyword(s):  
First Principles ◽  
Self Assembly ◽  
First Principles Calculation ◽  
Graphene Surface

Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

2012 ◽  
Vol 602-604 ◽  
pp. 870-873 ◽  
Author(s):  
Wei Zhao ◽  
Qing Yuan Meng
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Comparative Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

Halogen-Bond-Based Molecular Self-Assembly on Graphene Surface: A First-Principles Study

2017 ◽  
Vol 121 (8) ◽  
pp. 4451-4461 ◽  
Author(s):  
Shaoze Zhang ◽  
Yunxiang Lu ◽  
Yuchen Zhang ◽  
Changjun Peng ◽  
Honglai Liu
Keyword(s):  
First Principles ◽  
Self Assembly ◽  
Halogen Bond ◽  
Graphene Surface ◽  
First Principles Study

scholarly journals First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge (001) surfaces

2002 ◽  
Vol 749 ◽  
Author(s):  
A. van de Walle ◽  
M. Asta ◽  
P. W. Voorhees
Keyword(s):  
First Principles ◽  
Self Assembly ◽  
Compressive Strain ◽  
Fold Increase ◽  
Characteristic Size ◽  
Activation Energies ◽  
First Principles Calculation ◽  
Reconstructed Surfaces ◽  
Surface Increase ◽  
And Diffusion

ABSTRACTFirst-principles calculations are used to calculate the strain dependencies of the binding and diffusion-activation energies for Ge adatoms on both Si(001) and Ge(001) c(4×2) reconstructed surfaces. Our calculations reveal that over the range of strains typically sampled during quantum dot self-assembly (0 to 1% compressive strain) the binding and activation energies on a strained Ge(001) surface increase and decrease, respectively, by 0.21 eV and 0.12 eV. For a growth temperature of 600 °C, these strain-dependencies give rise to a 16-fold increase in adatom density and a 5-fold decrease in adatom diffusivity in the region of compressive strain surrounding a Ge island with a characteristic size of 10 nm lying on top of a Si substrate covered by a Ge wetting layer.

First-Principles Study of the Self-Assembly Monolayer on Silicon (100) Surface

2012 ◽  
Vol 430-432 ◽  
pp. 28-31
Author(s):  
Li Qiu Shi ◽  
Feng Yu ◽  
Xiao Ping Hu ◽  
Xiao Wen Li ◽  
Tao Sun ◽  
...  
Keyword(s):  
Binding Energy ◽  
First Principles ◽  
Self Assembly ◽  
Density Functional ◽  
Covalent Bond ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Aryldiazonium Salt ◽  
Before And After ◽  
The Stability

The first principles calculation based density functional theory has been employed to investigate the changes of energy, bonds length and bonds angle of aryldiazonium salt Self-assembly monolayer (SAMs) on silicon (100) surface. The steady structure and binding energy can be determined. It is shown that the partial bonds length and bonds angle have been changed obviously before and after self-assembly. The reduced energy of system is-101.95eV, i.e. binding energy, which is emitted energy of Si-C covalent bond coming into being, illuminates that the SAMs can be fabricated easily between aryldiazonium salt and Si (100) surface. The stability of system can be improved and SAMs can firmly stay on Si (100) surface.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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