scholarly journals Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2 and NO on open shell Ag11–13+ clusters by means of self-consistent van der Waals density functional calculations

2019 ◽  
Vol 21 (45) ◽  
pp. 25158-25174
Author(s):  
Eva M. Fernández ◽  
Luis C. Balbás
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Open Shell ◽  
Self Consistent

Electronic and structural odd-even effects in the adsorption of small molecules on open shell silver cationic clusters have been rationalized.

Adhesion In NiAl-Cr From First Principles

1995 ◽  
Vol 409 ◽  
Author(s):  
James E. Raynolds ◽  
John R. Smith ◽  
David J. Srolovitz ◽  
G.-L. Zhao
Keyword(s):  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Interfacial Stress ◽  
Work Of Adhesion ◽  
Separation Curve ◽  
Self Consistent

AbstractWe have calculated the work of adhesion (i.e. energy for rigid fracture) and peak interfacial stress for NiAl, Cr, and NiAl–Cr using self-consistent density functional calculations to obtain the complete energy vs. separation curve for each system. Our calculations indicate that the work of adhesion is largest for Cr and smallest for NiAI while those for interfaces of NiAI with Cr are intermediate. We have also estimated that segregation processes could alter the work of adhesion for the AlNi/Cr interface by up to 20% since Al tends to segregate to the free NiAl surface while Ni tends to segregate to the AlNi/Cr interface.

scholarly journals Electric field tunable band-gap crossover in black(blue) phosphorus/g-ZnO van der Waals heterostructures

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34584-34590 ◽  
Author(s):  
Wei Zhang ◽  
Lifa Zhang
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Electric Field ◽  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Hybrid Density Functional ◽  
Tunable Band Gap

Using hybrid density functional calculations, we studied the electronic and optical properties of graphitic zinc oxide (g-ZnO) and phosphorene van der Waals (vdW) heterostructures.

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