Clustering feature of metal atoms in pentacene molecular solids: first-principles study

2021 ◽  
Author(s):  
Shunta Watanabe ◽  
Yoko Tomita ◽  
Kohei Kawabata ◽  
Takashi NAKAYAMA
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
The Other ◽  
Molecular Devices ◽  
Molecular Solids ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Metal Atoms ◽  
Other Hand ◽  
Impurity Metal

Abstract Metal-atom contamination often induces the degradation of organic molecular devices. In this work, we studied clustering feature of Au and Al impurity metal atoms in pentacene solids by the first-principles calculations. We found that Au atoms prefer to produce clusters in a molecule-edge space due to the strong bonding among Au atoms, and such clusters can increase their sizes by producing molecule vacancies. On the other hand, Al atom prefers to locate separately around the center of pentacene molecules due to the strong bonding between Al atom and surrounding molecules, which produces the scattering distribution of Al atoms in pentacene solids.

Single Metal Atom Anchored on CN monolayer as an Excellent Electrocatalyst for the Nitrogen Reduction Reaction

2021 ◽  
Author(s):  
Zhaoqin Chu ◽  
Xuxin Kang ◽  
Xiangmei Duan
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Nitrogen Reduction ◽  
Metal Atoms

Based on the first-principles calculations, we have studied the behavior of single-atom catalysts formed by a series of single metal atoms (From Ti to Cu) and CN monolayer in nitrogen...

Phonon Deformation Potential Constants of Wurtzite ZnO: A First-Principles Study

2014 ◽  
Vol 1588 ◽  
Author(s):  
Kazuhiro Shimada ◽  
Tomoyasu Hiramatsu ◽  
Hitoshi Kato
Keyword(s):  
Experimental Data ◽  
First Principles ◽  
The Other ◽  
Deformation Potential ◽  
First Principles Calculations ◽  
Nonlinear Characteristics ◽  
First Principles Study ◽  
Good Agreement

ABSTRACTWe performed first-principles calculations to obtain the phonon deformation potential (PDP) constants of wurtzite ZnO. The results are in good agreement with available experimental data except for a few PDP constants. We also found that the phonon frequencies of the A1 and B2 modes have relatively stronger nonlinear characteristics than the other modes.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

2021 ◽  
Author(s):  
Qiaoling Chen ◽  
Weiguo Jing ◽  
Yau-Yuen Yeung ◽  
Min Yin ◽  
Chang-Kui Duan
Keyword(s):  
First Principles ◽  
Valence State ◽  
Near Infrared ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

Dynamic Stability of Ni FCC Crystal under Isotropic Tension

2013 ◽  
Vol 592-593 ◽  
pp. 47-50
Author(s):  
Petr Řehák ◽  
Miroslav Černý
Keyword(s):  
Dynamic Stability ◽  
Wave Vector ◽  
First Principles ◽  
Lattice Dynamics ◽  
Harmonic Approximation ◽  
Tensile Loading ◽  
The Other ◽  
Other Hand ◽  
Critical Strains

Lattice dynamics and stability of fcc crystal of Ni under isotropic (hydrostatic) tensile loading are studied from first principles using supercell method and a harmonic approximation. According to the results, strength of the crystal is determined by occurrence of an instability related to soft phonons with finite wave vector. On the other hand, the critical strains and stresses associated with such instabilities are only slightly lower than those related to the volumetric instability.

CO2 Reduction to CH4 on Cu-doped Phosphorene: A First-Principles Study

Nanoscale ◽  
2021 ◽  
Author(s):  
Hongping Zhang ◽  
Run Zhang ◽  
Chenghua Sun ◽  
Yan Jiao ◽  
Yaping Zhang
Keyword(s):  
Carbon Dioxide ◽  
Metal Atom ◽  
First Principles ◽  
Materials Science ◽  
2D Materials ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
First Principles Study

Electrochemical carbon dioxide reduction (CRR) to fuels is one of the significant challenges in materials science and chemistry. Recently, single metal atom catalysts based on 2D materials provide a promising...

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

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