[2+1] Cycloaddition of dichlorocarbene to finite-size graphene sheets: DFT study

2014 ◽  
Vol 145 (6) ◽  
pp. 891-896 ◽  
Author(s):  
Igor K. Petrushenko
Keyword(s):  
Finite Size ◽  
Dft Study ◽  
Graphene Sheets

Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study

2020 ◽  
Vol 31 (6) ◽  
pp. 2413-2434
Author(s):  
Rajamani Akilan ◽  
Saravanan Vinnarasi ◽  
Subramani Mohanapriya ◽  
Ramasamy Shankar
Keyword(s):  
Dft Study ◽  
Graphene Sheets ◽  
Defected Graphene

scholarly journals DFT study of “unlayered graphene solid” formation, in liquid carbon droplets at low pressures

MRS Advances ◽  
2021 ◽  
Author(s):  
Chathuri Silva ◽  
Philip Chrostoski ◽  
P. Fraundorf
Keyword(s):  
Experimental Work ◽  
Dft Study ◽  
Graphene Sheets ◽  
Atomistic Modeling ◽  
Laboratory Studies ◽  
Liquid Carbon ◽  
Giant Star ◽  
Carbon Vapor ◽  
Modeling Studies ◽  
Low Pressures

Abstract This atomistic modeling study is companion to new experimental work on carbon vapor slow-cooled in (a) the laboratory and (b) the atmosphere of ancient carbon-synthesizing stars. It specifically follows up on TEM clues about the nucleation of unlayered graphene sheets in a solidifying carbon liquid, to show that 5 atom loops may help explain evidence for faceted pentacones in a slow-cooled melt. This is also first in a series of modeling studies that may open the door to laboratory studies of (i) condensation in cool-giant star atmospheres and (ii) liquid carbon at low pressures. Graphic abstract

scholarly journals DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets

2015 ◽  
Vol 2015 ◽  
pp. 1-7 ◽  
Author(s):  
Igor K. Petrushenko
Keyword(s):  
Density Functional Theory ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Model Compound ◽  
Finite Size ◽  
Ionization Potentials ◽  
Graphene Sheets ◽  
Functional Theory ◽  
Vertical Ionization Potentials ◽  
Work Functions

Adiabatic and vertical ionization potentials (IPs) of finite-size graphene sheets as a function of size were determined by using density functional theory. In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound these values differ considerably. The ionization process induces large changes in the structure of the studied sheets of graphene; “horizontal” and “vertical” bond lengths have different patterns of alternation. It was also established that the HOMO electron density distribution in the neutral graphene sheet affects its size upon ionization. The evolution of IPs of graphene sheets towards their work functions was discussed.

The partial realization theory of finite size two-dimensional arrays

1981 ◽  
Vol 64 (10) ◽  
pp. 1-8
Author(s):  
Tsuyoshi Matsuo ◽  
Yasumichi Hasegawa ◽  
Yoshikuni Okada
Keyword(s):  
Finite Size ◽  
Two Dimensional ◽  
Realization Theory

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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