A study of the influence of structural imperfection on the electronic structure of carbon nanotubes by x-ray spectroscopy and quantum-chemical methods

A uranyl–di-15-crown-5 complex with a unique slipped sandwich structure was synthesized and characterized by infrared spectroscopy and quantum-chemical methods.

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The Influence of Hydrogen Passivation on Conductive Properties of Graphene Nanomesh—Prospect Material for Carbon Nanotubes Growing

C – Journal of Carbon Research ◽

10.3390/c8010008 ◽

2022 ◽

Vol 8 (1) ◽

pp. 8

Author(s):

Vladislav V. Shunaev ◽

Olga E. Glukhova

Keyword(s):

Carbon Nanotubes ◽

Quantum Chemical ◽

Chemical Activity ◽

Hydrogen Passivation ◽

Hydrogen Atoms ◽

Chemical Methods ◽

Quantum Chemical Methods ◽

Graphene Nanomesh ◽

Geometrical Form ◽

Conductive Properties

Graphene nanomesh (GNM) is one of the most intensively studied materials today. Chemical activity of atoms near GNM’s nanoholes provides favorable adsorption of different atoms and molecules, besides that, GNM is a prospect material for growing carbon nanotubes (CNTs) on its surface. This study calculates the dependence of CNT’s growing parameters on the geometrical form of a nanohole. It was determined by the original methodic that the CNT’s growing from circle nanoholes was the most energetically favorable. Another attractive property of GNM is a tunable gap in its band structure that depends on GNM’s topology. It is found by quantum chemical methods that the passivation of dangling bonds near the hole of hydrogen atoms decreases the conductance of the structure by 2–3.5 times. Controlling the GNM’s conductance may be an important tool for its application in nanoelectronics.

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Quantum chemical methods in charge density studies from X-ray diffraction data

Russian Chemical Reviews ◽

10.1070/rcr4866 ◽

2019 ◽

Vol 88 (7) ◽

pp. 677-716 ◽

Cited By ~ 4

Author(s):

A A Korlyukov ◽

Yu V Nelyubina

Keyword(s):

Charge Density ◽

Diffraction Data ◽

Quantum Chemical ◽

X Ray Diffraction ◽

Chemical Methods ◽

X Ray ◽

Quantum Chemical Methods

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Ab initio Calculations of Absorption Coefficients of Small Carbon Hydride Molecules

International Astronomical Union Colloquium ◽

10.1017/s0252921100021436 ◽

1994 ◽

Vol 146 ◽

pp. 326-337

Author(s):

S.D. Peyerimhoff

Keyword(s):

Electronic Structure ◽

Ab Initio Calculations ◽

Small Molecules ◽

Excited States ◽

Quantum Chemical ◽

Special Importance ◽

Absorption Coefficients ◽

Chemical Methods ◽

Theoretical Methods ◽

Quantum Chemical Methods

Quantum chemical methods have become a powerful tool for investigating the electronic structure of small molecules in ground and excited states. This is particularly true for species which are not easily accessible by experiment, either because they are short-lived, for example, or unstable under laboratory conditions or difficult to detect since their signals are hidden by other, prevailing molecules. In this sense theoretical methods are of special importance for molecules in atmospheric, stellar and interstellar environments.

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