The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation

2018 ◽  
Vol 428 ◽  
pp. 140-147 ◽  
Author(s):  
Xia-Xia Ma ◽  
Ze-Sheng Li
Keyword(s):  
First Principles ◽  
Oxygen Molecule ◽  
First Principles Calculation ◽  
Lead Iodide ◽  
Molecule Adsorption ◽  
Effect Of Oxygen

The Effect of Oxygen Molecule Adsorption on Structural and Electrical Properties of (8, 0) Carbon Nanotube: A Density Functional Study

2013 ◽  
Vol 543 ◽  
pp. 447-450
Author(s):  
Zahra Karami Horastani ◽  
S. Javad Hashemifar ◽  
S. Masoud Sayedi ◽  
Mohammad Hossein Sheikhi ◽  
Reza Alaei
Keyword(s):  
Carbon Nanotube ◽  
Electrical Properties ◽  
Density Functional ◽  
Oxygen Molecule ◽  
Functional Study ◽  
Hole Doping ◽  
Molecule Adsorption ◽  
Spin Singlet ◽  
Structural And Electrical Properties ◽  
Effect Of Oxygen

By using spin polarized density functional calculations, we investigate the effect of oxygen molecule adsorption on the structural and electrical properties of (8, 0) single wall carbon nanotube. The obtained results indicate endothermic chemisorption of O2on the nanotube surface with a large binding energy of about 598 meV and a significant charge transfer of about 0.43 e-per molecule. We find that despite the triplet ground state configuration of free oxygen molecule, adsorbed oxygen on the nanotube prefers a zero moment spin singlet state. It is discussed that O2chemisorption dopes the (8, 0) carbon nanotube with hole carries and thus increases its work function from 4.34 to 4.89eV. This hole doping effect may show potential applications of carbon nanotubes in conductivity and thermopower electric based sensors.

Oxygen-Molecule Adsorption and Dissociation on BCN Graphene: A First-Principles Study

ChemPhysChem ◽  
2016 ◽  
Vol 18 (1) ◽  
pp. 101-110 ◽  
Author(s):  
Shaobin Tang ◽  
Weihua Wu ◽  
Liangxian Liu ◽  
Junjing Gu
Keyword(s):  
First Principles ◽  
Oxygen Molecule ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Adsorption And Dissociation

Effects of adatom and gas molecule adsorption on the physical properties of tellurene: a first principles investigation

2018 ◽  
Vol 20 (6) ◽  
pp. 4058-4066 ◽  
Author(s):  
Xiao Hua Wang ◽  
Da Wei Wang ◽  
Ai Jun Yang ◽  
Nikhil Koratkar ◽  
Ji Feng Chu ◽  
...  
Keyword(s):  
Physical Properties ◽  
Experimental Work ◽  
First Principles ◽  
2D Materials ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Molecule Adsorption ◽  
Gas Molecule

Tellurene is a new member of the two-dimensional (2D) materials’ family, whose existence has been recently confirmed by first principles calculation and experimental work.

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

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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