Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations

2021 ◽  
Author(s):  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Ebrahim Balali ◽  
Radwan Alnajjar ◽  
Sadegh Kaviani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Nanosheet ◽  
Functional Theory ◽  
Drug Adsorption

Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu–CNT composites

Nanoscale ◽  
2019 ◽  
Vol 11 (1) ◽  
pp. 145-157 ◽  
Author(s):  
Karolina Z. Milowska ◽  
Marek Burda ◽  
Lidia Wolanicka ◽  
Paul D. Bristowe ◽  
Krzysztof K. K. Koziol
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Density Functional Theory Calculations ◽  
Electrical Performance ◽  
Functional Theory

Density functional theory calculations supported by sonication experiments show that nitrogen doping of CNTs can effectively improve adhesion between them and the Cu matrix, and hence the mechanical properties and most importantly the electrical performance of the composite.

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