First-principles calculation of charge transfer at surfaces: The case of core-excitedAr*(2p3∕2−14s)on Ru(0001)

2007 ◽  
Vol 76 (23) ◽  
Author(s):  
Daniel Sánchez-Portal ◽  
Dietrich Menzel ◽  
Pedro M. Echenique
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
First Principles Calculation

First-Principles Calculation of Charge Transfer at the Silicon–Organic Interface

2017 ◽  
Vol 121 (29) ◽  
pp. 15529-15537 ◽  
Author(s):  
Xiaoming Wang ◽  
Keivan Esfarjani ◽  
Mona Zebarjadi
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
First Principles Calculation

Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

2012 ◽  
Vol 602-604 ◽  
pp. 870-873 ◽  
Author(s):  
Wei Zhao ◽  
Qing Yuan Meng
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Comparative Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

scholarly journals First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 649 ◽  
Author(s):  
Zhou Fan ◽  
Min Hu ◽  
Jianyi Liu ◽  
Xia Luo ◽  
Kun Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Theoretical Calculations ◽  
Population Analysis ◽  
First Principles Calculation ◽  
Graphene Composite ◽  
Subsequent Investigation ◽  
Doped Graphene ◽  
Composite Filler ◽  
P Type

To enhance the wettability between Ag atoms and graphene of graphene-reinforced silver-based composite filler, the adsorption behavior of Ag atoms on graphene was studied by first-principles calculation. This was based on band structure analysis, both p-type doping and n-type doping form, of the vacancy-defected and Ce-doped graphene. It was verified by the subsequent investigation on the density of states. According to the charge transfer calculation, p-type doping can promote the electron transport ability between Ag atoms and graphene. The adsorption energy and population analysis show that both defect and Ce doping can improve the wettability and stability of the Ag-graphene system. Seen from these theoretical calculations, this study provides useful guidance for the preparation of Ag-graphene composite fillers.

Boosting the charge transfer of Li2TiSiO5 using nitrogen-doped carbon nanofibers: towards high-rate, long-life lithium-ion batteries

Nanoscale ◽  
2020 ◽  
Vol 12 (38) ◽  
pp. 19702-19710 ◽  
Author(s):  
Junfang Liu ◽  
Die Su ◽  
Li Liu ◽  
Zhixiao Liu ◽  
Su Nie ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Lithium Ion Batteries ◽  
Carbon Nanofibers ◽  
First Principles ◽  
Lithium Ion ◽  
High Rate ◽  
First Principles Calculation ◽  
Nitrogen Doped ◽  
Long Life ◽  
Nitrogen Doped Carbon

The nitrogen-doped carbon encapsulated Li2TiSiO5 (the insulator for transferring electrons by first-principles calculation) nanofibers were fabricated. And unexpectedly, it can boost the charge transfer effectively.

Negative Differential Resistance Induced by Intermolecular Interaction in Molecular Device

2011 ◽  
Vol 181-182 ◽  
pp. 312-315
Author(s):  
Cai Juan Xia ◽  
Ying Tang Zhang ◽  
Xue Jun Zai
Keyword(s):  
Charge Transfer ◽  
Transport Properties ◽  
Molecular Complex ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Differential Resistance ◽  
First Principles Calculation ◽  
Molecular Device ◽  
Applied Bias ◽  
Donor Acceptor

Based on nonequilibrium Green’s function and first-principles calculation, we investigate the transport properties of the molecule device with a donor-acceptor molecular complex sandwiched between two electrodes. Numerical results show that a negative differential resistance under applied bias can be observed. The mechanism of negative differential resistance is mainly induced by the orbital match of molecule and electrodes as well as intermolecular charge transfer.

Improvement of the arsine adsorption by doping on monolayer MoS2

2019 ◽  
Vol 12 (04) ◽  
pp. 1950058 ◽  
Author(s):  
Gongjie Xu ◽  
Gongming Song ◽  
Yaole Wang
Keyword(s):  
Charge Transfer ◽  
Adsorption Energy ◽  
First Principles ◽  
Effective Charge ◽  
Type System ◽  
First Principles Calculation ◽  
Monolayer Mos2 ◽  
Text Type ◽  
Impurity Atoms ◽  
Effective Charge Transfer

The improvement of the arsine adsorption on monolayer MoS2 by doping has been investigated by first-principles calculation. The impurity atoms Si, P, and Cl, have been introduced to substitute S atoms to form an [Formula: see text]- or [Formula: see text]-type system. The electronic properties of MoS2 with dopants P and Cl are insensitive to the adsorption of AsH3. The Si-MoS2 with adsorbed AsH3 configuration has the largest adsorption energy, the lowest adsorbed height, and the most effective charge transfer. It is indicated that the properties of MoS2 can be improved by doping for detecting AsH3 molecules.

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
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