A first principles approach to the interactions of alkali metal atoms with carbon quantum dots

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.

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Adsorption of alkali metal atoms on germanene: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2014.06.138 ◽

2014 ◽

Vol 314 ◽

pp. 15-20 ◽

Cited By ~ 38

Author(s):

Qing Pang ◽

Chun-ling Zhang ◽

Long Li ◽

Zhi-qiang Fu ◽

Xiu-mei Wei ◽

...

Keyword(s):

Alkali Metal ◽

First Principles ◽

First Principles Study ◽

Metal Atoms

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

The Journal of Physical Chemistry A ◽

10.1021/jp0307295 ◽

2004 ◽

Vol 108 (7) ◽

pp. 1268-1274 ◽

Cited By ~ 11

Author(s):

Oksana Tishchenko ◽

Christian Vinckier ◽

Minh Tho Nguyen

Keyword(s):

Nitrous Oxide ◽

Alkali Metal ◽

First Principles ◽

Molecular Mechanisms ◽

First Principles Calculations ◽

Metal Atoms

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First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage

Applied Surface Science ◽

10.1016/j.apsusc.2015.11.050 ◽

2016 ◽

Vol 360 ◽

pp. 707-714 ◽

Cited By ~ 18

Author(s):

Jianmei Yuan ◽

Chan Tang ◽

Jianxin Zhong ◽

Yuliang Mao

Keyword(s):

Alkali Metal ◽

First Principles ◽

Metal Atoms

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Monolayer GaN functionalized with alkali metal and alkaline earth metal atoms: A first-principles study

Superlattices and Microstructures ◽

10.1016/j.spmi.2019.05.011 ◽

2019 ◽

Vol 130 ◽

pp. 428-436 ◽

Cited By ~ 4

Author(s):

Keat Hoe Yeoh ◽

Tiem Leong Yoon ◽

Thong Leng Lim ◽

Rusi ◽

Duu Sheng Ong

Keyword(s):

Alkali Metal ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

First Principles Study ◽

Metal Atoms

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First-Principles Study of Alkali Metal Atoms Adsorption on Pristine and p-Type Graphene

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2016.5401 ◽

2016 ◽

Vol 13 (8) ◽

pp. 5187-5193

Author(s):

Shan Yin ◽

Liyuan Wu ◽

Hai He ◽

Chunfang Zhang ◽

Mingyang Zhao ◽

...

Keyword(s):

Alkali Metal ◽

First Principles ◽

First Principles Study ◽

Metal Atoms ◽

P Type

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

Journal of Materials Chemistry C ◽

10.1039/c8tc05392h ◽

2019 ◽

Vol 7 (6) ◽

pp. 1630-1640 ◽

Cited By ~ 35

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.

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