Structural evolution, electronic and magnetic manners of small rhodium Rhn+/− (n = 2–8) clusters: a detailed density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (9) ◽  
pp. 6946-6959 ◽  
Author(s):  
Abhijit Dutta ◽  
Paritosh Mondal
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Structural Evolution ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Magic Cluster

We have evaluated the stable electronic structure and magnetic properties of all neutral and ionic Rhn (n = 2–8) clusters using density functional theory. This study reveals that Rh4 is the magic cluster based on the calculated reactivity parameters.

scholarly journals Density functional theory study on the electronic structure of UAl3 a nd USn3

2003 ◽  
Vol 52 (12) ◽  
pp. 3142
Author(s):  
Tan Ming-Qiu ◽  
Tao Xiang-Ming ◽  
Xu Xiao-Jun ◽  
Cai Jian-Qiu
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

2017 ◽  
Vol 19 (23) ◽  
pp. 15021-15029 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Min Jia ◽  
Dapeng Yang ◽  
Chikowore Panashe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

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