Oxidation of Alkali-Metal Atoms with Nitrous Oxide:  Molecular Mechanisms from First Principles Calculations

2004 ◽  
Vol 108 (7) ◽  
pp. 1268-1274 ◽  
Author(s):  
Oksana Tishchenko ◽  
Christian Vinckier ◽  
Minh Tho Nguyen
Keyword(s):  
Nitrous Oxide ◽  
Alkali Metal ◽  
First Principles ◽  
Molecular Mechanisms ◽  
First Principles Calculations ◽  
Metal Atoms

Investigations of electronic and nonlinear optical properties of single alkali metal adsorbed graphene, graphyne and graphdiyne systems by first-principles calculations

2019 ◽  
Vol 7 (6) ◽  
pp. 1630-1640 ◽  
Author(s):  
Xiaojun Li ◽  
Shikun Li
Keyword(s):  
Optical Properties ◽  
Alkali Metal ◽  
First Principles ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
First Hyperpolarizability ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Nlo Materials ◽  
Carbon Based

Novel carbon-based nonlinear optical (NLO) materials were designed by doping single alkali metal atoms into the surface of graphdiyne (GDY), rather than graphene and graphyne, because AM@GDY (AM = Li, Na, K) possesses an exceptionally high first hyperpolarizability (βtot), especially in the case of K@GDY.

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

scholarly journals Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

RSC Advances ◽  
2017 ◽  
Vol 7 (27) ◽  
pp. 16360-16370 ◽  
Author(s):  
Muhammad Rafique ◽  
Yong Shuai ◽  
He-Ping Tan ◽  
Muhammad Hassan
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Monolayer Graphene ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Metal Atoms

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations

2016 ◽  
Vol 18 (27) ◽  
pp. 18549-18554 ◽  
Author(s):  
Xiao-Yan Ren ◽  
Chun-Yao Niu ◽  
Wei-Guang Chen ◽  
Ming-Sheng Tang ◽  
Jun-Hyung Cho
Keyword(s):  
Thin Film ◽  
Crystal Growth ◽  
First Principles ◽  
Self Assembly ◽  
Catalytic Reactions ◽  
Semiconductor Surface ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Thin Film Epitaxy ◽  
Kinetics Of

Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy.

Alkali Metal and Alkaline Earth Encapsulated Silicene-Like Nanotubes

2011 ◽  
Vol 320 ◽  
pp. 410-414 ◽  
Author(s):  
Chuan Hui Zhang ◽  
Qiong Ran ◽  
Jiang Shen
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
Structure Analysis ◽  
First Principles ◽  
Alkaline Earth ◽  
Experimental Studies ◽  
Metal Atoms

The structural stability and electronic properties of silicene-like nanotubes by metal atoms encapsulated were studied by first-principles. The calculations demonstrate that all the structures of nanotubes are stable, expect beryllium doped. Some nanotubes are semiconductor with small value of band gap while others are conductor, because the interaction and hybridizations decrease the band gap. Our electronic structure analysis shows that metal atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to metal atoms. We hope that our calculations will provide help to further experimental studies.

Abnormal diffusion behaviors of Cu atoms in van der Waals layered material MoS2

2019 ◽  
Vol 7 (20) ◽  
pp. 6052-6058 ◽  
Author(s):  
Cai-Xin Zhang ◽  
Qianze Li ◽  
Li-Ming Tang ◽  
Kaike Yang ◽  
Jin Xiao ◽  
...  
Keyword(s):  
First Principles ◽  
Diffusion Rate ◽  
Van Der Waals ◽  
Layered Materials ◽  
Layered Material ◽  
First Principles Calculations ◽  
Theory Analysis ◽  
Metal Atoms ◽  
Diffusion Behaviors ◽  
Diffusion Properties

We investigated the diffusion properties of metal atoms in van der Waals layered materials using first-principles calculations combined with group theory analysis. We found that the diffusion rate of Cu in bulk MoS2 is much faster than other investigated metal atoms, whereas the diffusion rate of Cu in monolayer MoS2 is the slowest one among investigated systems.

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