Theoretical investigation of the divacancies in boron nitride nanotubes: Properties and surface reactivity toward various adsorbates

2009 ◽  
Vol 131 (1) ◽  
pp. 014706 ◽  
Author(s):  
Jing-xiang Zhao ◽  
Yi-hong Ding
Keyword(s):  
Boron Nitride ◽  
Theoretical Investigation ◽  
Surface Reactivity ◽  
Boron Nitride Nanotubes

scholarly journals Functionalization of single-walled (n,0) carbon and boron nitride nanotubes by carbonyl derivatives (n = 5, 6): a DFT study

2016 ◽  
Vol 94 (1) ◽  
pp. 105-111 ◽  
Author(s):  
Parisa Nematollahi ◽  
Mehdi D. Esrafili ◽  
Amin Bagheri
Keyword(s):  
Boron Nitride ◽  
External Surface ◽  
Surface Reactivity ◽  
Boron Nitride Nanotubes ◽  
Chemical Functionalization ◽  
Reactivity Descriptors ◽  
Carbonyl Derivatives ◽  
Local Reactivity ◽  
Average Local Ionization Energy ◽  
Local Reactivity Descriptors

By using density functional theory calculations, the chemical functionalization of finite-sized (5,0) and (6,0) carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) by different carbonyl derivatives –COX (X = H, CH3, OCH3, OH, and NH2) is studied in terms of geometrical and electronic structure properties. Also, the benefits of local reactivity descriptors is studied to characterize the reactive sites of the external surface of the tubes. These local reactivity descriptors include the electrostatic potential VS(r) and average local ionization energy ĪS(r) on the surfaces of these nanotubes. The estimated ĪS(r) values show that the functionalized CNTs tend to activate the surface toward electrophilic/radical attack. Results show that the chemical functionalization of CNTs leads to the reduction of VS(r) values and therefore enhances the surface reactivity. On the other hand, BNNTs resist chemical functionalization due to the negligible decrease in the VS,min and ĪS,min values. Generally, in contrast to BNNTs, the chemical functionalization of CNTs can considerably improve their surface reactivity. To verify the surface reactivity pattern based on the chosen reactivity descriptors, the reaction energies for the interaction of an H + ion or hydrogen radical with external surface of the functionalized CNTs and BNNTs are calculated. A general feature of all studied systems is that stronger potentials are associated with regions of higher curvature.

Theoretical investigation of OCN− adsorption onto boron nitride nanotubes

2012 ◽  
Vol 261 ◽  
pp. 262-267 ◽  
Author(s):  
Alireza Soltani ◽  
Nasim Ahmadian ◽  
Abolfazl Amirazami ◽  
Anis Masoodi ◽  
E. Tazikeh Lemeski ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Theoretical Investigation ◽  
Boron Nitride Nanotubes

Molecular insights on the dynamic stability of peptide nucleic acid functionalized carbon and boron nitride nanotubes

2021 ◽  
Vol 23 (1) ◽  
pp. 219-228
Author(s):  
Nabanita Saikia ◽  
Mohamed Taha ◽  
Ravindra Pandey
Keyword(s):  
Nucleic Acid ◽  
Boron Nitride ◽  
Nucleic Acids ◽  
Dynamic Stability ◽  
Peptide Nucleic Acid ◽  
Rational Design ◽  
Peptide Nucleic Acids ◽  
Boron Nitride Nanotubes ◽  
Molecular Hybrids ◽  
Single Wall Nanotubes

The rational design of self-assembled nanobio-molecular hybrids of peptide nucleic acids with single-wall nanotubes rely on understanding how biomolecules recognize and mediate intermolecular interactions with the nanomaterial's surface.

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 About the possibility of creating a high-performance sensor based on boron nitride nanotubes

2020 ◽  
Author(s):  
N. P. Boroznina ◽  
M. A. Vdovin ◽  
I. V. Zaporotskova ◽  
S. V. Boroznin ◽  
P. A. Zaporotskov
Keyword(s):  
Boron Nitride ◽  
High Performance ◽  
Boron Nitride Nanotubes
Sign in / Sign up

Export Citation Format

Share Document