ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE

ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE

Interaction mechanisms of doped fullerenes and various types of molecules have been paid increasing attention. In this research, absorption mechanism, structural and electronic properties, natural bond orbital analysis between pentylamine (pa) and doped (Si or Al) C60 fullerenes were investigated by...

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Main Author: Metin Bilge
Format: Article
Language:English
Published: Anadolu University 2017-06-01
Series:Anadolu University Journal of Science and Technology. A : Applied Sciences and Engineering
Subjects:
Adsorption mechanism
Doped C60 fullerene
NBO
DFT
Online Access:http://dergipark.gov.tr/aubtda/issue/29641/281646?publisher=anadolu
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spelling doaj-647b157309724d73a5ad9dc2849a78632020-11-24T23:54:19ZengAnadolu UniversityAnadolu University Journal of Science and Technology. A : Applied Sciences and Engineering1302-31602146-02052017-06-0118239840210.18038/aubtda.28164626ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINEMetin Bilge0EGE UNIVInteraction mechanisms of doped fullerenes and various types of molecules have been paid increasing attention. In this research, absorption mechanism, structural and electronic properties, natural bond orbital analysis between pentylamine (pa) and doped (Si or Al) C60 fullerenes were investigated by quantum mechanical calculations. Bond order and binding energy results suggest that a chemisorption occur between nitrogen atom of pa and silicon/aluminum atoms of fullerene cages, examined complexes yielded with higher binding energy in water media and the system of AlC59…pa in water was found as having the highest binding energy.http://dergipark.gov.tr/aubtda/issue/29641/281646?publisher=anadoluAdsorption mechanismDoped C60 fullereneNBODFT
collection DOAJ
language English
format Article
sources DOAJ
author Metin Bilge
spellingShingle Metin Bilge
ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE
Anadolu University Journal of Science and Technology. A : Applied Sciences and Engineering
Adsorption mechanism
Doped C60 fullerene
NBO
DFT
author_facet Metin Bilge
author_sort Metin Bilge
title ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE
title_short ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE
title_full ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE
title_fullStr ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE
title_full_unstemmed ADSORPTION MECHANISM AND STRUCTURAL INVESTIGATION OF DOPED C60 FULLERENES WİTH PENTYLAMINE
title_sort adsorption mechanism and structural investigation of doped c60 fullerenes wi̇th pentylamine
publisher Anadolu University
series Anadolu University Journal of Science and Technology. A : Applied Sciences and Engineering
issn 1302-3160
2146-0205
publishDate 2017-06-01
description Interaction mechanisms of doped fullerenes and various types of molecules have been paid increasing attention. In this research, absorption mechanism, structural and electronic properties, natural bond orbital analysis between pentylamine (pa) and doped (Si or Al) C60 fullerenes were investigated by quantum mechanical calculations. Bond order and binding energy results suggest that a chemisorption occur between nitrogen atom of pa and silicon/aluminum atoms of fullerene cages, examined complexes yielded with higher binding energy in water media and the system of AlC59…pa in water was found as having the highest binding energy.
topic Adsorption mechanism
Doped C60 fullerene
NBO
DFT
url http://dergipark.gov.tr/aubtda/issue/29641/281646?publisher=anadolu
work_keys_str_mv AT metinbilge adsorptionmechanismandstructuralinvestigationofdopedc60fullereneswithpentylamine
_version_ 1725466280100626432

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