Density Functional Study of the13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry A ◽

10.1021/jp064540f ◽

2006 ◽

Vol 110 (43) ◽

pp. 11995-12004 ◽

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Brian Walczak ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes ◽

Medium Diameter

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Density Functional Study of the13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects

The Journal of Physical Chemistry C ◽

10.1021/jp803180v ◽

2008 ◽

Vol 112 (31) ◽

pp. 11744-11750 ◽

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A Density Functional Study of the13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes

Journal of the American Chemical Society ◽

10.1021/ja069110h ◽

2007 ◽

Vol 129 (14) ◽

pp. 4430-4439 ◽

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A Density Functional Study of the13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes†

The Journal of Physical Chemistry A ◽

10.1021/jp810523x ◽

2009 ◽

Vol 113 (16) ◽

pp. 4117-4124 ◽

Author(s):

Eva Zurek ◽

Chris J. Pickard ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A Density Functional Study on Transition-Metal-Coated Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry C ◽

10.1021/jp7108253 ◽

2008 ◽

Vol 112 (25) ◽

pp. 9128-9132 ◽

Author(s):

Guo Wang ◽

Yuanhe Huang

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Density functional study of Al/N co-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor

Computational Materials Science ◽

10.1016/j.commatsci.2013.10.021 ◽

2014 ◽

Vol 82 ◽

pp. 497-502 ◽

Author(s):

Masood Hamadanian ◽

Forough Kalantari Fotooh

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Co Sensor ◽

Walled Carbon Nanotubes ◽

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Field emission current from single walled carbon nanotubes with adsorbates and defects for several chiralities: A density functional study

2014 IEEE 41st International Conference on Plasma Sciences (ICOPS) held with 2014 IEEE International Conference on High-Power Particle Beams (BEAMS) ◽

10.1109/plasma.2014.7012562 ◽

2014 ◽

Author(s):

Timothy P. Fleming

Keyword(s):

Carbon Nanotubes ◽

Field Emission ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Emission Current ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Field Emission Current ◽

Walled Carbon Nanotubes

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Stacking- and chirality-dependent collapse of single-walled carbon nanotubes: A large-scale density-functional study

Physical Review B ◽

10.1103/physrevb.100.115410 ◽

2019 ◽

Vol 100 (11) ◽

Author(s):

A. Impellizzeri ◽

P. Briddon ◽

C. P. Ewels

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Large Scale ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Adsorption properties of SCN− on (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes: a density functional study

Monatshefte für Chemie - Chemical Monthly ◽

10.1007/s00706-011-0543-1 ◽

2011 ◽

Vol 142 (10) ◽

pp. 979-984 ◽

Author(s):

Mohammad T. Baei ◽

Ali Reza Soltani ◽

Parviz Torabi ◽

Ali Varasteh Moradi

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Adsorption Properties ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Density Functional Calculations of the13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes.

10.1002/chin.200450006 ◽

2004 ◽

Vol 35 (50) ◽

Author(s):

Eva Zurek ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes

The Journal of Chemical Physics ◽

10.1063/1.2150213 ◽

2006 ◽

Vol 124 (2) ◽

pp. 024709 ◽

Author(s):

Verónica Barone ◽

Juan E. Peralta ◽

Jamal Uddin ◽

Gustavo E. Scuseria

Keyword(s):

Carbon Nanotubes ◽

Work Function ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Screened Exchange ◽

Walled Carbon Nanotubes ◽

Hybrid Density Functional

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