scholarly journals Surface Functionalization of Boron-Carbon BС5 Nanotubes by a Nitro Group As a Sensor Device Element: Theoretical Research

2021 ◽  
pp. 27-34
Author(s):  
Irina Zaporotskova ◽  
◽  
Evgeniy Dryuchkov ◽  
Maria Chesheva ◽  
Daria Zvonareva ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Alkali Metal ◽  
Nitro Group ◽  
Single Layer ◽  
Basis Set ◽  
Molecular Cluster ◽  
Sensor Device ◽  
Metal Atoms ◽  
Boron Carbon

The problem of modification of boron-carbon nanotubes (BCNT) by functional groups is relevant in connection with the intensive development of the nano industry, in particular, nano- and microelectronics. For example, a modified nanotube can be used as an element of a sensor device for detecting microenvironments of various substances, in particular metals included in salts and alkalis. The paper discusses the possibility of creating a high-performance sensor using single-layer boron-carbon nanotubes as a sensitive element, the surface of which is modified with a functional nitro group -NO2. Quantum-chemical studies of the process of attaching a nitro group to the outer surface of a single-layer boron-carbon nanotube (BCNT) of type (6, 6) were carried out, which proved the possibility of modifying the BCNT and the formation of a bond between the group -NO2 and the carbon atom of the surface of the nanotube. The results of computer simulation of interaction of surface-modified boron-carbon nanotube with alkali metal atoms (lithium, sodium, potassium) are presented. The sensory interaction of the modified boron-carbon nanosystem with the selected metal atoms was investigated, which proved the possibility of identifying these atoms using a nanotubular system that can act as an element of the sensor device. When reacting with alkali metal atoms in the “BСNT+NO 2” complex, the number of basic carriers increases, due to the transfer of electron density from metal atoms to modified BСNT. The results presented in this paper were obtained using the molecular cluster model and the calculated DFT method with exchange-correlation functionality B3LYP (valence-split basis set 6-31G).

Surface functionalization of CNTs by a nitro group as a sensor device element: theoretical research

2021 ◽  
Vol 6 (2) ◽  
pp. 113-121
Author(s):  
Irina V. Zaporotskova ◽  
Natalya P. Boroznina ◽  
Evgeniy S. Dryuchkov ◽  
Tatyana S. Shek ◽  
Yulia V. Butenko ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Alkali Metal ◽  
Nitro Group ◽  
Basis Set ◽  
Theoretical Research ◽  
Molecular Cluster ◽  
Chemical Research ◽  
Sensor Device ◽  
Metal Atoms ◽  
Surface Modified

The problem of modifying carbon nanotubes (CNTs) by functional groups is relevant in connection with the intensive development of the nanoindustry, in particular, nano- and microelectronics. For example, a modified nanotube can be used as a sensor device element for detecting microenvironments of various substances, in particular, metals included in salts and alkalis. The paper discusses the possibility of creating a highly efficient sensor using single-walled carbon nanotubes as a sensitive element, the surface of which is modified with the functional nitro group —NO2. Quantum-chemical research of the process of attaching a nitro group to the outer surface of a single-walled CNTs of the (6, 0) type were carried out, which proved the possibility of modifying CNTs and the formation of a bond between the —NO2 group and the carbon atom of the nanotube surface. The results of computer simulation of the interaction process of a surface-modified carbon nanotube with alkali metal atoms (lithium, sodium, potassium) are presented. The sensory interaction of a modified carbon nanosystem with selected metal atoms was investigated, which proved the possibility of identifying these atoms using a nanotubular system that can act as a sensor device element. When interacting with alkali metal atoms in the “СNT – NO2” complex, the number of major carriers increases due to the transfer of electron density from metal atoms to the modified CNTs. The results presented in this paper were obtained using the molecular cluster model and the DFT calculation method with the exchange-correlation functional B3LYP (valence split basis set 6-31G).

Electronic structure of carbon nanotubes modified by alkali metal atoms

2004 ◽  
Vol 46 (6) ◽  
pp. 1173-1178 ◽  
Author(s):  
I. V. Zaporotskova ◽  
N. G. Lebedev ◽  
L. A. Chernozatonskii
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
Alkali Metal ◽  
Metal Atoms ◽  
Structure Of Carbon Nanotubes

scholarly journals Гетероструктура 2D SiC/Si: электронные состояния и адсорбционная способность

2020 ◽  
Vol 54 (7) ◽  
pp. 663
Author(s):  
С.Ю. Давыдов ◽  
А.В. Зубов
Keyword(s):  
Silicon Carbide ◽  
Charge Transfer ◽  
Alkali Metal ◽  
Adsorption Energy ◽  
Silicon Substrate ◽  
Silicon Surface ◽  
Single Layer ◽  
Halogen Atoms ◽  
Metal Atoms

Abstract A model of a heterostructure consisting of a silicon-carbide single layer formed on a massive silicon substrate is proposed. The problem of the adsorption of alkali metal atoms and halogen atoms on the carbon and silicon surface atoms of a 2D SiC/Si heterostructure is considered. Analytical estimates for charge transfer and the adsorption energy are reported.

Effects of Catalyst Promoters on the Growth of Single-Layer Carbon Nanotubes

1994 ◽  
Vol 359 ◽  
Author(s):  
Ching-Hwa Kiang ◽  
William A. Goddard ◽  
Robert Beyers ◽  
Jesse R. Salem ◽  
Donald S. Bethune
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Production Efficiency ◽  
Single Layer ◽  
Catalytic Process ◽  
Present Understanding

ABSTRACTThe discovery of a catalytic route to the growth of single-layer carbon nanotubes suggests that it may be possible to produce these materials with better selectivity and in higher yield. Increasing the production efficiency is essential for characterization and application of these materials. We have discovered several catalyst promoters, in particular S, Bi, and Pb, that greatly enhance the single-layer carbon nanotube yield, and extend the distribution of nanotube diameters to much larger sizes (> 3 nm). Co crystallites encapsulated in graphitic polyhedra also form abundantly when S, Bi, or W is present. Understanding these catalytic process is of substantial scientific and technological importance.

Direct Revealing of the Occupation Sites of Heavy Alkali Metal Atoms in Single-Walled Carbon Nanotube Intercalation Compounds

2009 ◽  
Vol 113 (18) ◽  
pp. 7624-7628 ◽  
Author(s):  
Brigitte Vigolo ◽  
Claire Hérold ◽  
Jean-François Marêché ◽  
Patrice Bourson ◽  
Samuel Margueron ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Alkali Metal ◽  
Intercalation Compounds ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Metal Atoms

Fabrication of Carbon Nanotube Triode Using Helicon Plasma Cvd with Electroplated Nico Catalyst

2003 ◽  
Vol 772 ◽  
Author(s):  
Masakazu Muroyama ◽  
Kazuto Kimura ◽  
Takao Yagi ◽  
Ichiro Saito
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Metal Catalyst ◽  
Ni Catalyst ◽  
Plasma Cvd ◽  
Helicon Plasma ◽  
Plasma Enhanced Cvd ◽  
Turn On ◽  
Aligned Carbon Nanotubes ◽  
Vertically Aligned

AbstractA carbon nanotube triode using Helicon Plasma-enhanced CVD with electroplated NiCo catalyst has been successfully fabricated. Isolated NiCo based metal catalyst was deposited at the bottom of the cathode wells by electroplating methods to control the density of carbon nanotubes and also reduce the activation energy of its growth. Helicon Plasma-enhanced CVD (HPECVD) has been used to deposit nanotubes at 400°C. Vertically aligned carbon nanotubes were then grown selectively on the electroplated Ni catalyst. Field emission measurements were performed with a triode structure. At a cathode to anode gap of 1.1mm, the turn on voltage for the gate was 170V.

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