Defects of monolayer PbI2: a computational study

2021 ◽  
Vol 23 (36) ◽  
pp. 20553-20559
Author(s):  
Han Wang ◽  
Xiao Wang ◽  
Da Li
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Systematic Study ◽  
Computational Study ◽  
The Stability ◽  
The Impact

We performed a systematic study on the defects in PbI2 of both 1T and 1H phases by DFT calculations. The stability at the neutral and charged states was calculated. The impact of the defects on the electronic properties was also discussed.

The Impact of Twisting on the Intersystem Crossing in Acenes: An Experimental and Computational Study

2022 ◽  
Author(s):  
Partha Malakar ◽  
Veniamin Borin ◽  
Anjan Bedi ◽  
Igor Schapiro ◽  
Ori Gidron ◽  
...  
Keyword(s):  
Excited State ◽  
Electronic Properties ◽  
Light Harvesting ◽  
Computational Study ◽  
Dominant Role ◽  
Intersystem Crossing ◽  
Side Group ◽  
Excited State Dynamics ◽  
Optical And Electronic Properties ◽  
The Impact

Due to their unique excited state dynamics, acenes play a dominant role in optoelectronic and light-harvesting applications. Their optical and electronic properties are typically tailored by side-group engineering, which often...

Impact of solution temperature-dependent aggregation on the solid-state packing and electronic properties of polymers for organic photovoltaics

2018 ◽  
Vol 6 (48) ◽  
pp. 13162-13170 ◽  
Author(s):  
Ajith Ashokan ◽  
Tonghui Wang ◽  
Mahesh Kumar Ravva ◽  
Jean-Luc Brédas
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Organic Photovoltaics ◽  
Md Simulations ◽  
Solution Temperature ◽  
Temperature Dependent ◽  
The Impact

The impact of solution temperature-dependent aggregation of PffBT4T-2OD and PBT4T-2OD polymers on their electronic and solid-state packing properties is investigated using MD simulations and DFT calculations.

scholarly journals On the interaction between gold and silver metal atoms and DNA/RNA nucleobases – a comprehensive computational study of ground state properties

2015 ◽  
Vol 4 (2) ◽  
Author(s):  
Leonardo Andres Espinosa Leal ◽  
Olga Lopez-Acevedo
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Metal Atoms ◽  
Phosphate Backbone ◽  
Extra Charge ◽  
Exhaustive Study ◽  
The Stability ◽  
Almost All

AbstractThe interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an exhaustive study of the ground state electronic properties of DNA/RNA nucleobases interacting with gold and silver atoms at three charge states: neutral, cationic, and anionic. We describe the nature of the stability and electronic properties in each hybrid metallic structure. In addition to the metal interacting with the five isolated nucleobases, we included their respective DNA-WC base pairs and one case with the protonated sugar-phosphate backbone. As a general trend, we discerned that the energetic ordering of isomers follows simple electrostatic rules as expected from previous studies. Also, we found that although the metal localizes almost all of the extra charge in the anionic system, a donation of charge is shared almost equally in the cationic system. Furthermore, the frontier orbitals of the cationic system tend to have more effects from the pairing and inclusion of the backbone than the anionic system. Finally, the electronic gap varies greatly among all of the considered structures and could be further used as a fingerprint when searching DNA-metal hybrid structures.

A Computational Study on Structures, Stabilities and Electronic Properties of Chloro Silsesquioxanes Si2nO3nCl2n (n=1-5)

2012 ◽  
Vol 190-191 ◽  
pp. 405-408
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Zong Ji Cao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of chloro silsesquioxanes Si2nO3nCl2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the chloro silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.54 to 7.39 eV, imply optimal electronic structures for these molecules.

Bilayered graphene as a platform of nanostructures with folded edge holes

2016 ◽  
Vol 18 (39) ◽  
pp. 27432-27441 ◽  
Author(s):  
L. A. Chernozatonskii ◽  
V. A. Demin ◽  
Ph. Lambin
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Bilayer Graphene ◽  
The Stability

The stability and the electronic properties of new AB-stacking and moiré bilayer graphene superlattices with closed edge nanoholes are studied using DFT calculations.

The role of non-covalent interaction for the adsorption of CO2 and hydrocarbons with per-hydroxylated pillar[6]arene: a computational study

2017 ◽  
Vol 41 (20) ◽  
pp. 12044-12051 ◽  
Author(s):  
Debashis Sahu ◽  
Kalyanashis Jana ◽  
Bishwajit Ganguly
Keyword(s):  
Dft Calculations ◽  
Gas Phase ◽  
Systematic Study ◽  
Computational Study ◽  
Covalent Interaction ◽  
Adsorption Of Co2

A systematic study has been performed with DFT calculations for the physisorption of CO2, CH4, and n-butane gases by pillar[6]arene (PA[6]) in gas phase.

A Computational Study on Structures, Stabilities and Electronic Properties of Trifluoromethyl Silsesquioxanes Si2nO3n(CF3)2n (n=1-5)

2012 ◽  
Vol 528 ◽  
pp. 91-94 ◽  
Author(s):  
Shu Yuan Yu ◽  
Cheng Gen Zhang ◽  
Ya Lan Wang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of trifluoromethyl silsesquioxanes Si2nO3n(CF3)2n(n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the trifluoromethyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.38 to 8.02 eV, imply optimal electronic structures for these molecules.

Computational study of 1,2,3-triazol-5-ylidenes with p-block element substituents

2021 ◽  
Vol 45 (10) ◽  
pp. 4802-4809
Author(s):  
Shiqing Huang ◽  
Yedong Wang ◽  
Chubin Hu ◽  
Xiaoyu Yan
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Computational Study ◽  
Block Element

1,2,3-Triazol-5-ylidenes with p-block element substituents have been investigated by DFT calculations, which show tunable electronic properties.

scholarly journals The effect of cation–π interactions on the stability and electronic properties of anticancer drug Altretamine: a theoretical study

2020 ◽  
Vol 76 (10) ◽  
pp. 982-991
Author(s):  
Fahimeh Alirezapour ◽  
Azadeh Khanmohammadi
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Anticancer Drug ◽  
Density Functional ◽  
Nbo Analysis ◽  
Basis Set ◽  
Π Interactions ◽  
Chemical Computation ◽  
The Stability

The present work utilizes density functional theory (DFT) calculations to study the influence of cation–π interactions on the electronic properties of the complexes formed by Altretamine [2,4,6-tris(dimethylamino)-1,3,5-triazine], an anticancer drug, with mono- and divalent (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) metal cations. The structures were optimized with the M06-2X method and the 6-311++G(d,p) basis set in the gas phase and in solution. The theory of `Atoms in Molecules' (AIM) was applied to study the nature of the interactions by calculating the electron density ρ(r) and its Laplacian at the bond critical points. The charge-transfer process during complexation was evaluated using natural bond orbital (NBO) analysis. The results of DFT calculations demonstrate that the strongest/weakest interactions belong to Be2+/K+ complexes. There are good correlations between the achieved densities and the amounts of charge transfer with the interaction energies. Finally, the stability and reactivity of the cation–π interactions can be determined by quantum chemical computation based on the molecular orbital (MO) theory.

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