Neurotransmitter-Functionalized Boron Nitride Nanoribbons as Biological Cargo Carriers: Analysis by Density Functional Theory

2019 ◽  
Vol 2 (3) ◽  
pp. 1552-1561 ◽  
Author(s):  
Basant Roondhe ◽  
Prafulla K Jha
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Functional Theory ◽  
Boron Nitride Nanoribbons

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

Vacancy-induced spin polarization in graphene and B–N nanoribbon heterojunctions

RSC Advances ◽  
2016 ◽  
Vol 6 (61) ◽  
pp. 56429-56434 ◽  
Author(s):  
Xiaohui Jiang ◽  
Changfeng Fang ◽  
Dongqing Zou ◽  
Wenkai Zhao ◽  
Wen Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Transport Properties ◽  
Spin Polarization ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Boron Nitride Nanoribbons ◽  
Nonequilibrium Green's Functions

By using nonequilibrium Green's functions (NEGF) and density functional theory (DFT), we investigate the spin-separated electronic transport properties in heterojunctions constructed by zigzag graphene and boron nitride nanoribbons.

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.

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

A DFT study on a borophene/boron nitride interface for its application as an electrode

2020 ◽  
Vol 22 (6) ◽  
pp. 3304-3313
Author(s):  
Muhammad Isa Khan ◽  
Abdul Majid ◽  
Naveed Ashraf ◽  
Irslan Ullah
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Density Functional ◽  
Lithium Ion ◽  
Dft Study ◽  
Functional Theory

In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory.

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