The stability and electronic structure of single-walled ZnO nanotubes by density functional theory

2007 ◽  
Vol 18 (34) ◽  
pp. 345706 ◽  
Author(s):  
Baolin Wang ◽  
Shigeru Nagase ◽  
Jijun Zhao ◽  
Guanghou Wang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Zno Nanotubes ◽  
The Stability

The stability and electronic structure of lithium adsorbed in triplet form of (5.0) carbon nanotubes and (5.0) boron nitrogen nanotubes: Density functional theory studies

2016 ◽  
Vol 30 (20) ◽  
pp. 1650220 ◽  
Author(s):  
Ke Jing Li ◽  
Qing Yi Shao ◽  
Juan Zhang ◽  
Xin Hua Yao
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Functional Theory ◽  
The Stability ◽  
Boron Nitrogen

Using density functional theory (DFT), we have investigated the stability and electronic structure of lithium (Li) adsorbed in triplet form of (5.0) carbon nanotubes (CNTs) and (5.0) boron nitrogen nanotubes (BNNTs). We have mainly found that three (5.0) tubes are covalently connected. The triplet form is an energetically stable semiconductor. Li atom can be chemically adsorbed in the triplet form of nanotubes (NTs). Meanwhile, upon the adsorption of Li, the triplet form convert into metal. Hence, the triplet form can improve reactivity and sensitivity of NTs to Li significantly.

Cs ADSORPTION ON GaAS(001) As-RICH β2 (2×4) AND Ga-RICH (4×2) RECONSTRUCTION PHASES: A FIRST-PRINCIPLES RESEARCH

2020 ◽  
pp. 2150007
Author(s):  
XIAOHUA YU ◽  
HUIXIA SUN ◽  
GUIRONG SHAO
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dipole Moment ◽  
Plane Wave ◽  
First Principles ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Text Reconstruction ◽  
The Stability

Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory (DFT), the adsorption of Cs atom on As-rich GaAs(001)[Formula: see text]([Formula: see text]) reconstruction phase and Ga-rich GaAs(001)([Formula: see text]) reconstruction phase are investigated. The adsorption energy, work function, dipole moment, ionicity, band structure and density of state (DOS) of Cs adsorbed GaAs [Formula: see text]([Formula: see text]) and ([Formula: see text]) models are calculated. The stability and electronic structure of Cs adsorbed GaAs [Formula: see text]([Formula: see text]) and ([Formula: see text]) models are compared. Result shows that [Formula: see text]([Formula: see text]) phase is stable than the ([Formula: see text]) phase and after that Cs adsorption [Formula: see text]([Formula: see text]) phase is more beneficial for photoemission.

scholarly journals The electronic structure of quasi-free-standing germanene on monolayer MX (M = Ga, In; X = S, Se, Te)

2015 ◽  
Vol 17 (29) ◽  
pp. 19039-19044 ◽  
Author(s):  
Zeyuan Ni ◽  
Emi Minamitani ◽  
Yasunobu Ando ◽  
Satoshi Watanabe
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structures ◽  
Density Functional ◽  
Free Standing ◽  
Functional Theory ◽  
The Stability ◽  
First Time

For the first time by using the ab initio density functional theory, the stability and electronic structures of germanene on monolayer GaS, GaSe, GaTe and InSe have been investigated.

Radical attached aluminum nanoclusters: an alternative way of cluster stabilization

2016 ◽  
Vol 18 (31) ◽  
pp. 21746-21759 ◽  
Author(s):  
Turbasu Sengupta ◽  
Sourav Pal
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Thermodynamic Stability ◽  
Density Functional ◽  
Related Factors ◽  
Functional Theory ◽  
The Stability

The stability and electronic structure of radical attached aluminum nanoclusters are investigated using density functional theory (DFT). A comparison of thermodynamic stability and other related factors with ligated clusters is also included.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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