scholarly journals A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface

2018 ◽  
Vol 123 (16) ◽  
pp. 161599 ◽  
Author(s):  
Kongping Wu ◽  
Meiyong Liao ◽  
Liwen Sang ◽  
Jiangwei Liu ◽  
Masataka Imura ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Density Functional Study

A Density Functional Study of PdCn(n= 2-12) Clusters

2013 ◽  
Vol 652-654 ◽  
pp. 815-818
Author(s):  
Yan Wei ◽  
Jia Xin Xu ◽  
Xiao Mei Yuan ◽  
Xiao Hui Zheng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Turning Point ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
The Density Functional Theory

We have studied the structures and electronic properties of PdCn (n=2-12) using the density functional theory in this paper. Though calculating, we found that the linear isomers are most stable for PdCn(n=2-9) clusters. N=10 is turning point, and the bicyclical structure is most stable for PdC10 cluster. Cyclic structures have the lowest energy for PdC11 and PdC12 clusters.

Structures and electronic properties of Mo 2 n N n ( n =1−5): a density functional study

2010 ◽  
Vol 19 (12) ◽  
pp. 123601 ◽  
Author(s):  
Hang Chen ◽  
Xue-Ling Lei ◽  
Li-Ren Liu ◽  
Zhi-Feng Liu ◽  
Heng-Jiang Zhu
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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