A first-principles study of Ag clusters adsorption on porphyrin-like N4-CNT: geometric and electronic properties

2021 ◽  
pp. 101229
Author(s):  
Lulu Li ◽  
Enfu Gao ◽  
Kaizheng Wang ◽  
Fu Shen ◽  
Hang Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Ag Clusters ◽  
Geometric And Electronic Properties

scholarly journals Substrate-induced structures of bismuth adsorption on graphene: a first principles study

2016 ◽  
Vol 18 (28) ◽  
pp. 18978-18984 ◽  
Author(s):  
Shih-Yang Lin ◽  
Shen-Lin Chang ◽  
Hsin-Hsien Chen ◽  
Shu-Hsuan Su ◽  
Jung-Chun Huang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Monolayer Graphene ◽  
First Principles Calculations ◽  
Adsorbed Monolayer ◽  
First Principles Study ◽  
Geometric And Electronic Properties

The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations.

FIRST-PRINCIPLES STUDY OF OXYGEN-VACANCY Cu2O (111) SURFACE

2012 ◽  
Vol 11 (06) ◽  
pp. 1261-1280 ◽  
Author(s):  
HUANWEN WU ◽  
NING ZHANG ◽  
HONGMING WANG ◽  
SANGUO HONG
Keyword(s):  
Oxygen Vacancy ◽  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Oxygen Vacancies ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Formation Energies ◽  
Geometric And Electronic Properties

Geometric and electronic properties and vacancy formation energies for two kinds of oxygen-vacancy Cu 2 O (111) surfaces have been investigated by first-principles calculations. Results show that the relaxation happens mainly on the top three trilayers of surfaces. Two vacancies trap electrons of -0.11e and -0.27e, respectively. The effects of oxygen vacancies on the electronic structures are found rather localized. The electronic structures suggest that the oxygen vacancies enhance the electron donating ability of the surfaces to some extent. The energies of 1.75 and 1.43 eV for the formation of oxygen vacancies are rather low, which indicates the partially reduced surfaces are stable and easy to produce.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties

2009 ◽  
Vol 41 (10) ◽  
pp. 1795-1799 ◽  
Author(s):  
Tao He ◽  
Hongyu Zhang ◽  
Zhenhai Wang ◽  
Xuejuan Zhang ◽  
Zexiao Xi ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Cobalt Silicide ◽  
First Principles Study
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