Effect of strain on the band gap and effective mass of zigzag single-wall carbon nanotubes: First-principles density-functional calculations

In this paper, we have employed first-principles calculations to investigate the adsorption mechanisms of one lithium atom on the sidewalls of 1/2/3 H-adsorbed indefective/defective (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. Our calculations are performed within density functional theory (DFT) under the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE).Our results show that the lithium atoms strongly binds to the H-adsorbed (3, 3) nanotube. Lithium atoms can chemically adsorb on (3, 3) nanotube with the vacancy defect (MVD) without any energy barrier. The lithium adsorption will enhance the electrical conductivity of the nanotube. Further more, the structure of the (3, 3) nanotube with the MVD and hydrogen atoms will become more stable after the three kinds of lithium adsorption.

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Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

Journal of Computational Chemistry ◽

10.1002/jcc.25776 ◽

2019 ◽

Vol 40 (8) ◽

pp. 952-958 ◽

Cited By ~ 16

Author(s):

Michael R. Mananghaya ◽

Gil N. Santos ◽

Dennis Yu

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Density Functional ◽

Tight Binding ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon

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Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study

International Journal of Molecular Sciences ◽

10.3390/ijms21155211 ◽

2020 ◽

Vol 21 (15) ◽

pp. 5211 ◽

Cited By ~ 1

Author(s):

Aref Aasi ◽

Sadegh Aghaei ◽

Matthew Moore ◽

Balaji Panchapakesan

Keyword(s):

Carbon Nanotubes ◽

Shelf Life ◽

Density Functional ◽

Single Wall Carbon Nanotubes ◽

Personal Protection Equipment ◽

Virus Removal ◽

Single Wall Carbon ◽

Proper Actions ◽

Strong Adsorption ◽

The Density Functional Theory

As SARS-CoV-2 is spreading rapidly around the globe, adopting proper actions for confronting and protecting against this virus is an essential and unmet task. Reactive oxygen species (ROS) promoting molecules such as peroxides are detrimental to many viruses, including coronaviruses. In this paper, metal decorated single-wall carbon nanotubes (SWCNTs) were evaluated for hydrogen peroxide (H2O2) adsorption for potential use for designing viral inactivation surfaces. We employed first-principles methods based on the density functional theory (DFT) to investigate the capture of an individual H2O2 molecule on pristine and metal (Pt, Pd, Ni, Cu, Rh, or Ru) decorated SWCNTs. Although the single H2O2 molecule is weakly physisorbed on pristine SWCNT, a significant improvement on its adsorption energy was found by utilizing metal functionalized SWCNT as the adsorbent. It was revealed that Rh-SWCNT and Ru-SWCNT systems demonstrate outstanding performance for H2O2 adsorption. Furthermore, we discovered through calculations that Pt- and Cu-decorated SWNCT-H2O2 systems show high potential for filters for virus removal and inactivation with a very long shelf-life (2.2 × 1012 and 1.9 × 108 years, respectively). The strong adsorption of metal decorated SWCNTs and the long shelf-life of these nanomaterials suggest they are exceptional candidates for designing personal protection equipment against viruses.

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