First-principles calculations of metal-atom diffusion in oligoacene molecular semiconductor systems

2012 ◽  
Vol 13 (9) ◽  
pp. 1487-1498 ◽  
Author(s):  
Yoko Tomita ◽  
Takashi Nakayama
Keyword(s):  
Metal Atom ◽  
First Principles ◽  
First Principles Calculations ◽  
Atom Diffusion ◽  
Molecular Semiconductor

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...

Half-metallic and magnetic semiconducting behaviors of metal-doped blue phosphorus nanoribbons from first-principles calculations

2018 ◽  
Vol 20 (11) ◽  
pp. 7635-7642 ◽  
Author(s):  
Si-Cong Zhu ◽  
Cho-Tung Yip ◽  
Shun-Jin Peng ◽  
Kai-Ming Wu ◽  
Kai-Lun Yao ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Metal Atom ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Metal Doped ◽  
Blue Phosphorene

We investigate the electronic and magnetic properties of substitutional metal atom impurities in two-dimensional (2D) blue phosphorene nanoribbons using first-principles calculations.

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...

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.

Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study

2020 ◽  
Vol 22 (25) ◽  
pp. 13981-13988 ◽  
Author(s):  
Yao Tan ◽  
Ying Xu ◽  
Zhimin Ao
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Computational Study ◽  
Reduction Reaction ◽  
Transition Metal Atom ◽  
First Principles Calculations ◽  
Nitrogen Reduction ◽  
Effective Catalyst

In this work, we explored the feasibility of transition metal atom embedded stanene as an effective catalyst for the nitrogen reduction reaction (NRR) based on first-principles calculations.

Phosphomolybdic acid supported single-metal-atom catalysis in CO oxidation: first-principles calculations

2018 ◽  
Vol 20 (31) ◽  
pp. 20661-20668 ◽  
Author(s):  
Ming-an Yu ◽  
Yingxin Feng ◽  
Liye Gao ◽  
Sen Lin
Keyword(s):  
Co Oxidation ◽  
Metal Atom ◽  
First Principles ◽  
Phosphomolybdic Acid ◽  
First Principles Calculations ◽  
Highly Active

Highly active phosphomolybdic acid supported single-metal-atom catalysts for CO oxidation.

Iodine Atom Diffusion in SiC and Zirconium with First-Principles Calculations

2016 ◽  
Vol 195 (2) ◽  
pp. 192-203 ◽  
Author(s):  
Ruixuan Han ◽  
Liucheng Liu ◽  
Rui Tu ◽  
Wei Xiao ◽  
Yingying Li ◽  
...  
Keyword(s):  
First Principles ◽  
Iodine Atom ◽  
First Principles Calculations ◽  
Atom Diffusion
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