Antimony Selenide crystals encapsulated within single walled Carbon Nanotubes- A DFT study

N Kuganathan

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The structure and binding energies of antimony selenide crystals encapsulated within single-walled carbon nanotubes are studied using density functional theory. Calculations were performed on the simulated Sb2Se3 structure encapsulated within single walled nanotube to investigate the perturbations on the Sb2Se3 crystal and tube structure and electronic structure and to estimate the binding energy. The calculated structures are in good agreement with the experimental high resolution transmission electron microscopy images of the Sb2Se3@SWNT. The calculated binding energy shows that larger diameter tube could accommodate the Sb2Se3 crystals exothermically. Minimal charge transfer is observed between nanotube and the Sb2Se3 crystals.
Original languageEnglish
Pages (from-to)S147-S152
JournalE-Journal of Chemistry
Volume6
Issue numberSupplement 1
Publication statusPublished - Nov 2009

Fingerprint

Antimony
Single-walled carbon nanotubes (SWCN)
Discrete Fourier transforms
Binding energy
Crystals
Nanotubes
High resolution transmission electron microscopy
Electronic structure
Density functional theory
Charge transfer

Cite this

Antimony Selenide crystals encapsulated within single walled Carbon Nanotubes- A DFT study. / Kuganathan, N.

In: E-Journal of Chemistry, Vol. 6, No. Supplement 1, 11.2009, p. S147-S152.

Research output: Contribution to journalArticle

@article{2bf0b7318b4d4afaa6c06f07848fbac1,
title = "Antimony Selenide crystals encapsulated within single walled Carbon Nanotubes- A DFT study",
abstract = "The structure and binding energies of antimony selenide crystals encapsulated within single-walled carbon nanotubes are studied using density functional theory. Calculations were performed on the simulated Sb2Se3 structure encapsulated within single walled nanotube to investigate the perturbations on the Sb2Se3 crystal and tube structure and electronic structure and to estimate the binding energy. The calculated structures are in good agreement with the experimental high resolution transmission electron microscopy images of the Sb2Se3@SWNT. The calculated binding energy shows that larger diameter tube could accommodate the Sb2Se3 crystals exothermically. Minimal charge transfer is observed between nanotube and the Sb2Se3 crystals.",
author = "N Kuganathan",
year = "2009",
month = "11",
language = "English",
volume = "6",
pages = "S147--S152",
journal = "E-Journal of Chemistry",
issn = "0973-4945",
publisher = "World Wide Web Publications (P) India",
number = "Supplement 1",

}

TY - JOUR

T1 - Antimony Selenide crystals encapsulated within single walled Carbon Nanotubes- A DFT study

AU - Kuganathan, N

PY - 2009/11

Y1 - 2009/11

N2 - The structure and binding energies of antimony selenide crystals encapsulated within single-walled carbon nanotubes are studied using density functional theory. Calculations were performed on the simulated Sb2Se3 structure encapsulated within single walled nanotube to investigate the perturbations on the Sb2Se3 crystal and tube structure and electronic structure and to estimate the binding energy. The calculated structures are in good agreement with the experimental high resolution transmission electron microscopy images of the Sb2Se3@SWNT. The calculated binding energy shows that larger diameter tube could accommodate the Sb2Se3 crystals exothermically. Minimal charge transfer is observed between nanotube and the Sb2Se3 crystals.

AB - The structure and binding energies of antimony selenide crystals encapsulated within single-walled carbon nanotubes are studied using density functional theory. Calculations were performed on the simulated Sb2Se3 structure encapsulated within single walled nanotube to investigate the perturbations on the Sb2Se3 crystal and tube structure and electronic structure and to estimate the binding energy. The calculated structures are in good agreement with the experimental high resolution transmission electron microscopy images of the Sb2Se3@SWNT. The calculated binding energy shows that larger diameter tube could accommodate the Sb2Se3 crystals exothermically. Minimal charge transfer is observed between nanotube and the Sb2Se3 crystals.

UR - http://www.scopus.com/inward/record.url?scp=79953102101&partnerID=8YFLogxK

M3 - Article

VL - 6

SP - S147-S152

JO - E-Journal of Chemistry

JF - E-Journal of Chemistry

SN - 0973-4945

IS - Supplement 1

ER -