Electron smearing in DFT calculations: A case study of doxorubicin interaction with single-walled carbon nanotubes

2011 ◽  
Vol 111 (15) ◽  
pp. 4197-4205 ◽  
Author(s):  
Vladimir A. Basiuk
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

scholarly journals Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
Additional Charges ◽  
Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

scholarly journals DFT Calculations of Hydrogen Adsorption inside Single-Walled Carbon Nanotubes

2018 ◽  
Vol 2018 ◽  
pp. 1-6 ◽  
Author(s):  
Igor K. Petrushenko
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
Hydrogen Molecule ◽  
Hydrogen Adsorption ◽  
Single Walled Carbon Nanotubes ◽  
Binding Energies ◽  
Hydrogen Binding ◽  
Single Walled Carbon ◽  
Hydrogen Molecules ◽  
Walled Carbon Nanotubes

DFT calculations have been performed to study noncovalent interactions of a hydrogen molecule and single-walled carbon nanotubes (SWCNTs) of various diameters. Understanding these interactions is crucial for the development of systems for hydrogen storage and delivery. The barrier and barrier-free introduction of a hydrogen molecule into SWCNTs is observed. It has been found that hydrogen molecules bind differently onto SWCNTs, depending on their diameters and the orientation of an H2 molecule inside the SWCNT. The binding inside SWCNTs with small diameters ((3,3); (4,4)) is very unfavorable; the opposite situation is in the case of larger ((5,5); (6,6)) SWCNTs. Finally, in the case of ((7,7); (8,8)) SWCNTs, the hydrogen binding energies decrease, and their values approach to those of graphene.

Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study

2016 ◽  
Vol 18 (4) ◽  
pp. 2417-2427 ◽  
Author(s):  
Agnieszka Roztoczyńska ◽  
Justyna Kozłowska ◽  
Paweł Lipkowski ◽  
Wojciech Bartkowiak
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Bonding ◽  
Noncovalent Interactions ◽  
Molecular Complexes ◽  
Single Walled Carbon Nanotubes ◽  
Theoretical Work ◽  
Single Walled Carbon ◽  
Different Diameters ◽  
Walled Carbon Nanotubes

In this theoretical work we analyze the noncovalent interactions of molecular complexes formed between the hydrogen bonded HF dimer and single-walled carbon nanotubes (SWCNTs) of different diameters.

DFT calculations of KI crystals formed within single-walled carbon nanotubes

2008 ◽  
Vol 466 (1-3) ◽  
pp. 76-78 ◽  
Author(s):  
Emma L. Sceats ◽  
Malcolm L.H. Green ◽  
Angus I. Kirkland ◽  
Jennifer C. Green
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

scholarly journals A tool box to ascertain the nature of doping and photoresponse in single-walled carbon nanotubes

2019 ◽  
Vol 21 (7) ◽  
pp. 4063-4071 ◽  
Author(s):  
Ana Santidrián ◽  
José M. González-Domínguez ◽  
Valentin Diez-Cabanes ◽  
Javier Hernández-Ferrer ◽  
Wolfgang K. Maser ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes ◽  
First Time

The effect of doping on the electronic properties in bulk single-walled carbon nanotube (SWCNT) samples is studied for the first time using a new in situ Raman spectroelectrochemical method, and further verified by DFT calculations and photoresponse.

Purity Evaluation of Single-Walled Carbon Nanotubes Using Thermogravimetric Analysis

2013 ◽  
Vol 51 (2) ◽  
pp. 137-144
Author(s):  
Naesung Lee ◽  
Jeung Choon Goak ◽  
Tae Yang Kim ◽  
Jongwan Jung ◽  
Young-Soo Seo ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Thermogravimetric Analysis ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Purity Evaluation ◽  
Walled Carbon Nanotubes
Sign in / Sign up

Export Citation Format

Share Document