Electronic Properties of Acetaminophen Adsorbed on 2D Clusters: A First Principles Density Functional Study

2017 ◽  
Vol 2 (13) ◽  
pp. 3613-3621 ◽  
Author(s):  
Ujjal Saikia ◽  
Nabanita Saikia ◽  
Kevin Waters ◽  
Ravindra Pandey ◽  
Munima Bora Sahariah
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Formation and Physical Properties of h-BN Atomic Layers: A First-Principles Density-Functional Study

2017 ◽  
Vol 2017 ◽  
pp. 1-6 ◽  
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Boron Nitride ◽  
Physical Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Defect Size ◽  
Functional Study ◽  
Density Functional Study ◽  
The Relationship

Hexagonal boron nitride (h-BN) atomic layers have attracted much attention as a potential device material for future nanoelectronics, optoelectronics, and spintronics applications. This review aims to describe the recent works of the first-principles density-functional study on h-BN layers. We show physical properties induced by introduction of various kinds of defects in h-BN layers. We further discuss the relationship among the defect size, the strain, and the magnetic as well as the electronic properties.

Magnetism, stability and electronic properties of a novel one-dimensional infinite monatomic copper wire: a density functional study

2019 ◽  
Vol 43 (13) ◽  
pp. 5065-5069
Author(s):  
Xin Wang ◽  
Xue Yin ◽  
Xiao-Yong Lai ◽  
Ying-Tao Liu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Copper Wire ◽  
Functional Study ◽  
Density Functional Study ◽  
One Dimensional ◽  
Computational Calculation

In the present work, the structural, magnetic and electronic properties of a novel one-dimensional infinite monatomic copper wire (1D-IMCW) have been investigated using first-principles computational calculation.

2-Chlorophenol adsorption on Cu(100): First-principles density functional study

2008 ◽  
Vol 602 (8) ◽  
pp. 1554-1562 ◽  
Author(s):  
Mohammednoor Altarawneh ◽  
Marian W. Radny ◽  
Phillip V. Smith ◽  
John C. Mackie ◽  
Eric M. Kennedy ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
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.

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