scholarly journals BxCyNz hybrid graphenylene: stability and electronic properties

RSC Advances ◽  
2018 ◽  
Vol 8 (44) ◽  
pp. 24847-24856 ◽  
Author(s):  
A. Freitas ◽  
L. D. Machado ◽  
C. G. Bezerra ◽  
R. M. Tromer ◽  
L. F. C. Pereira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Carbon And Nitrogen ◽  
The Stability ◽  
Boron Carbon

We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope graphenylene.

scholarly journals Structure and stability of two dimensional phosphorene with O or NH functionalization

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48017-48021 ◽  
Author(s):  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Structure And Stability ◽  
Single Side ◽  
The Stability

We investigate the stability and electronic properties of oxy- (O) or imine- (NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations.

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

Electronic properties of two-dimensional IV–V group materials from density functional theory

2019 ◽  
Vol 496 ◽  
pp. 143730 ◽  
Author(s):  
Zhimi Li ◽  
Yuanpeng Yao ◽  
Tianyu Wang ◽  
Kun Lu ◽  
Ping Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

scholarly journals Liquid-Phase Exfoliation of Poly(Dicarbon Monofluoride) (C2F)n

2020 ◽  
Author(s):  
Xianjue Chen ◽  
Marc Dubois ◽  
Silvana Radescu Cioranescu ◽  
Aditya Rawal ◽  
Chuan Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Layer ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Spectroscopic Analyses ◽  
The Density Functional Theory ◽  
New Form ◽  
Liquid Phase Exfoliation

Fluorinated single-layer diamond (“F-diamond”) is a new form of two-dimensional carbon allotrope. Herein, poly(dicarbon monofluoride) (C<sub>2</sub>F)<sub>n</sub> that is essentially made of stacked layers of “F-diamane” has been synthesized and exfoliated in a variety of solvents to yield well-dispersed ultrathin sheets. Microscopic and spectroscopic analyses revealed that the exfoliated sheets retained the “F-diamane”-like structure. The experimental results are supported by the density functional theory (DFT) calculations.

Spin-dependent metallic properties of a functionalized MoS2 monolayer

RSC Advances ◽  
2016 ◽  
Vol 6 (45) ◽  
pp. 38499-38504 ◽  
Author(s):  
Munish Sharma ◽  
G. C. Loh ◽  
Gaoxue Wang ◽  
Ravindra Pandey ◽  
Shashi P. Karna ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Atomic Wires ◽  
Mos2 Monolayer

Stability and electronic properties of a two-dimensional MoS2 monolayer functionalized with atomic wires of Fe and Co are investigated using density functional theory.

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