Probing the role of encapsulated alkaline earth metal atoms in endohedral metallofullerenes M@C76 (M = Ca, Sr, and Ba) by first-principles calculations

2012 ◽  
Vol 41 (17) ◽  
pp. 5294 ◽  
Author(s):  
Tao Yang ◽  
Xiang Zhao ◽  
Qian Xu ◽  
Hong Zheng ◽  
Wei-Wei Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Endohedral Metallofullerenes ◽  
Metal Atoms

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.

Adsorption of alkali and alkaline-earth metal atoms on stanene: A first-principles study

2016 ◽  
Vol 180 ◽  
pp. 326-331 ◽  
Author(s):  
Yelda Kadioglu ◽  
Fatih Ersan ◽  
Gökhan Gökoğlu ◽  
Olcay Üzengi Aktürk ◽  
Ethem Aktürk
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
First Principles Study ◽  
Metal Atoms

Promoting alkali and alkaline-earth metals on MgO for enhancing CO2capture by first-principles calculations

2014 ◽  
Vol 16 (45) ◽  
pp. 24818-24823 ◽  
Author(s):  
Kiwoong Kim ◽  
Jeong Woo Han ◽  
Kwang Soon Lee ◽  
Won Bo Lee
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
First Principles Calculations

Among 9 alkali and alkaline-earth metal promoters, Li, Ca, and Sr were identified as adequate promoters.

Hydrogen storage capacities of alkali and alkaline-earth metal atoms on SiC monolayer: A first-principles study

2020 ◽  
Author(s):  
Lucía G. Arellano ◽  
Francisco de Santiago ◽  
Álvaro Miranda ◽  
Fernando Salazar ◽  
Alejandro Trejo ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
First Principles Study ◽  
Metal Atoms

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

2019 ◽  
Vol 130 ◽  
pp. 428-436 ◽  
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

First-principles study of the magnetic properties of nitrogen-doped alkaline earth metal oxides

2012 ◽  
Vol 407 (15) ◽  
pp. 2875-2878 ◽  
Author(s):  
Masayoshi Seike ◽  
Van An Dinh ◽  
Kazunori Sato ◽  
Hiroshi Katayama Yoshida
Keyword(s):  
Magnetic Properties ◽  
Metal Oxides ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Nitrogen Doped ◽  
First Principles Study ◽  
Alkaline Earth Metal Oxides
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