DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN

Cemal PARLAK; Özgür ALVER

Makale detayları

DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN

Yazarlar:

Cemal PARLAK | Özgür ALVER

Yayıncı:

Eskisehir Technical University

Dergi:

Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler 2020 Vol.8 Issue 1, pp.14-18

Belge Tipi:

Makale

Yayın Tarihi:

2/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000417598

pISSN:

2667-419X

Özet:

 


A widely used and prescribed
drug Ibuprofen (IBP) is known its anti-inflammatory, and antipyretic effects.
Fullerenes and carbon nanotubes appeared as the novel elements of drug delivery
and sensor application particularly when they doped with some impurity atoms.
In this work double silicon decoration of fullerene C60 and single walled
carbon nanotube (SWCNT) using with M06-2X and B3LYP functionals were examined
to see the possible adsorption and sensor properties of the examined systems.
HOMO─LUMO gap energies and natural bond orbital analyses (NBO) were also
investigated in the scope of this work.


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Makale detayları

DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN

Yazarlar: Cemal PARLAK | Özgür ALVER

Yayıncı: Eskisehir Technical University

Dergi: Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler 2020 Vol.8 Issue 1, pp.14-18

Belge Tipi: Makale

Yayın Tarihi: 2/2020

Belge Dili: İngilizce

Document ID (Org No.): 2000417598

pISSN: 2667-419X

Sayı

Yazarlar:

Cemal PARLAK | Özgür ALVER

Yayıncı:

Eskisehir Technical University

Dergi:

Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler 2020 Vol.8 Issue 1, pp.14-18

Belge Tipi:

Makale

Yayın Tarihi:

2/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000417598

pISSN:

2667-419X