CO2 adsorption on single-walled boron nitride nanotubes containing vacancy defects

RSC Advances ◽  
2015 ◽  
Vol 5 (35) ◽  
pp. 27412-27420 ◽  
Author(s):  
Edson Nunes Costa Paura ◽  
Wiliam F. da Cunha ◽  
Luiz Fernando Roncaratti ◽  
João B. L. Martins ◽  
Geraldo M. e Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Vacancy Defect ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Defect Type

The adsorption of a CO2 molecule on the vacancy defect type of armchair (5,5) and zigzag (10,0) single-walled boron nitride nanotubes was studied based on Density Functional Theory (DFT).

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

scholarly journals Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

AN EFFICIENT CRITERION FOR THE FORMATION ENERGIES AND REACTIVITIES OF DEFECTS IN CNTs AND BNNTs

2008 ◽  
Vol 07 (04) ◽  
pp. 681-695 ◽  
Author(s):  
JUNQIAN LI ◽  
YONG CHEN ◽  
LINGANG CHEN
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Binding Energies ◽  
Functional Theory ◽  
Defect Sites ◽  
Theoretical Predictions ◽  
Formation Energies

Directional curvature KD, was proposed as a simple and efficient criterion for the formation energies and reactivities of defects in carbon and boron nitride nanotubes. Using the periodic density functional theory, the formation energies of Stone–Wales (SW) and divacancy (DV) defects in their armchair (5,5) and zigzag (10,0) nanotubes, as well as the binding energies of the O atom adducts on these defect sites are calculated. These calculated results are found to fit well with the theoretical predictions by the directional curvature KD.

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