Theoretical insights of structural evolution and electronic properties of Ru2Gen (n = 1–16) clusters

2022 ◽  
Vol 137 (1) ◽  
Author(s):  
Xiaoqing Liang ◽  
Nan Gao ◽  
Zhi Zhao ◽  
Ruili Shi ◽  
Jijun Zhao
Keyword(s):  
Electronic Properties ◽  
Structural Evolution

scholarly journals Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg17 Cluster

2016 ◽  
Vol 120 (40) ◽  
pp. 7947-7954 ◽  
Author(s):  
Xinxin Xia ◽  
Xiaoyu Kuang ◽  
Cheng Lu ◽  
Yuanyuan Jin ◽  
Xiaodong Xing ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Structural Evolution

Structural Evolution and Electronic Properties of La1+xSr2-xMn2O7

1997 ◽  
Vol 9 (1) ◽  
pp. 270-277 ◽  
Author(s):  
R. Seshadri ◽  
C. Martin ◽  
M. Hervieu ◽  
B. Raveau ◽  
C. N. R. Rao
Keyword(s):  
Electronic Properties ◽  
Structural Evolution

Theoretical Study on Electronic Properties and Structural Evolution in Hf2On-/0 (n=1~6) Clusters

2016 ◽  
Vol 74 (12) ◽  
pp. 1009
Author(s):  
Shifang Chen ◽  
Wenjie Chen ◽  
Bin Wang ◽  
Xiaobin Zhang ◽  
Xin Huang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Structural Evolution

Insights into the structural evolution and electronic properties of deficient-electron sodium chloride clusters

2020 ◽  
Vol 10 (9) ◽  
pp. 1404-1411
Author(s):  
Shihui Guo ◽  
Yu Zhang ◽  
Ping Wang ◽  
Huang Tang ◽  
Wei Dai ◽  
...  
Keyword(s):  
Sodium Chloride ◽  
Electronic Properties ◽  
Three Dimensional ◽  
Magic Number ◽  
Structural Evolution ◽  
Linear Structure ◽  
Dimensional Structure ◽  
Three Stages ◽  
The Stability ◽  
Cluster Series

We have explored the structural evolution and electronic properties of cationic sodium chloride (NaCl)+n (n = 1–8) clusters. The global minimum of cationic (NaCl)+n clusters have been extensively searched using CALYPSO method combined with DFT calculations. The structural evolution of (NaCl)+n clusters can be divided into three stages: linear structure, planar ring-like structure and three-dimensional structure. It is worth to note that cuboid structure is more common in the cluster series as the cluster size increases. (NaCl)+4 clusters is identified as "magic number" clusters by means of the relative stabilities analyses. The following chemical bonding analysis indicate that the stability of (NaCl)+ 4cluster mainly comes from the interaction between Na 3s and Cl 3p atomic orbitals.

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