Theoretical study of the geometric structures and energetic properties of anionic clusters. Agn? (n = 2 to 6)

1993 ◽  
Vol 48 (S27) ◽  
pp. 743-753 ◽  
Author(s):  
I. G. Kaplan ◽  
R. Santamaria ◽  
O. Novaro
Keyword(s):  
Theoretical Study ◽  
Geometric Structures ◽  
Anionic Clusters ◽  
Energetic Properties

A DFT Study on the Geometric Structure and Magnetic Properties of (FeAl)n (n≤4) Clusters

2009 ◽  
Vol 79-82 ◽  
pp. 851-854
Author(s):  
Shuai Qin Yu ◽  
Yan Hua Fan ◽  
Li Hua Dong ◽  
Yan Sheng Yin
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Geometric Structure ◽  
Theoretical Study ◽  
Dft Study ◽  
Geometric Structures ◽  
Feal Alloy

Theoretical study on the geometric structures and magnetic properties of small (FeAl)n (n=1-4) clusters has been carried out at the BPW91 level. In all the (FeAl)n clusters, the iron atoms are brought together, yielding a maximum of Fe-Fe bonds, and the aluminum atoms are located around a Fe core with a maximum of Fe-Al bonds which is different the bulk ordered FeAl alloy dominated by the Fe-Al bonds. As opposed to the bulk FeAl with non-magnetic, the small nano-clusters are highly magnetic moment dominated by Fe-Fe clustering.

scholarly journals Theoretical Study on the High Energetic Properties of HMX/LLM-116 Cocrystals

2016 ◽  
Vol 60 (1) ◽  
pp. 9-15 ◽  
Author(s):  
Sung-Hyun Kim ◽  
Yoo-Mi Ko ◽  
Chang-Ho Shin ◽  
Seung-Joon Kim
Keyword(s):  
Theoretical Study ◽  
Energetic Properties
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