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Effect of Point Defect in Carbon Nanotube (8.0) on the Molecular Electrostatic Potential distribution Near it Edge
- Source :
- Фізика і хімія твердого тіла, Vol 16, Iss 3, Pp 515-519 (2016)
- Publication Year :
- 2016
- Publisher :
- Vasyl Stefanyk Precarpathian National University, 2016.
-
Abstract
- The influence of point defect on the electronic and spatial structure of carbon nanotubes (8.0) have been studied depending on the placement vacancies in the structure of nanotubes. On the basis of quantum-chemical calculations and using semi-empirical and ab initio approaches the maps of the distribution of molecular electrostatic potential were builds in the planes which are perpendicular to the main axis of the nanotubes. It is shown that defects such as vacancy, are placed outside the first hexagonal carbon belt no effect on the topology of the distribution of molecular electrostatic potential in the vicinity of the entrance to the carbon nanotube. Instead, reactivity of port’s atoms such nanotubes may determinated point defects of the vacancy type to be placed in first hexagonal belt. Keywords: carbon nanotubes, molecular electrostatic potential, point defect, quantum-chemical calculations.
- Subjects :
- Materials science
Distribution (number theory)
Carbon nanotube
Edge (geometry)
Condensed Matter Physics
Molecular physics
lcsh:QC1-999
law.invention
Carbon nanotube quantum dot
Condensed Matter::Materials Science
Computational chemistry
law
General Materials Science
Point (geometry)
Physical and Theoretical Chemistry
lcsh:Physics
Subjects
Details
- Language :
- English
- ISSN :
- 23098589 and 17294428
- Volume :
- 16
- Issue :
- 3
- Database :
- OpenAIRE
- Journal :
- Фізика і хімія твердого тіла
- Accession number :
- edsair.doi.dedup.....ba94d3bf7100b7653a0f4ff1bd7db788