Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach

Jayalakshmi PALANİAPPAN; Jothi BALAKRİSHNAN; Selvaraju KARUPPANNAN; Arputharaj DAVİD STEPHEN

doi:https://doi.org/10.33435/tcandtc.1023777

Makale detayları

Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach

Yazarlar:

Jayalakshmi PALANİAPPAN | Jothi BALAKRİSHNAN | Selvaraju KARUPPANNAN | Arputharaj DAVİD STEPHEN

Yayıncı:

Koray SAYIN

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Turkish Computational and Theoretical Chemistry 2022 Vol.6 Issue 1, pp.42-51

Belge Tipi:

Makale

Yayın Tarihi:

6/2022

Belge Dili:

İngilizce

Document ID (Org No.):

2000628352

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.1023777

Özet:

 

The assessment of quaterphenyl and quarter (1,4 dithiine) molecules joining the spatial dissemination of electron inside the framework, was finished using Density Functional analysis incorporated with LANL2DZ premise set joined with the Bader's AIM theory. All the examinations were carried out within growing electric field from 0.05–0.26VÅ−1. The chemical nature and the topological assessment of the nano wire were studied in detail by subjecting the same to external electric field to prove the possible commercial importance of the structure in the field of nanoelectronics. HOMO-LUMO assessment was made to choose the way in which the one-dimensional nanowires show conductivity. The I-V characteristic plot and ESP surface were generated to study the conducting nature of the nanowires.

Makale detayları

Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach

Yazarlar: Jayalakshmi PALANİAPPAN | Jothi BALAKRİSHNAN | Selvaraju KARUPPANNAN | Arputharaj DAVİD STEPHEN

Yayıncı: Koray SAYIN

Ana Başlıklar: Kimya mühendisliği

Dergi: Turkish Computational and Theoretical Chemistry 2022 Vol.6 Issue 1, pp.42-51

Belge Tipi: Makale

Yayın Tarihi: 6/2022

Belge Dili: İngilizce

Document ID (Org No.): 2000628352

Sıklık: Üç Yıllık

eISSN: 2602-3237

pISSN: 2587-1722

DOI: https://doi.org/10.33435/tcandtc.1023777

Sayı

Yazarlar:

Jayalakshmi PALANİAPPAN | Jothi BALAKRİSHNAN | Selvaraju KARUPPANNAN | Arputharaj DAVİD STEPHEN

Yayıncı:

Koray SAYIN

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Turkish Computational and Theoretical Chemistry 2022 Vol.6 Issue 1, pp.42-51

Belge Tipi:

Makale

Yayın Tarihi:

6/2022

Belge Dili:

İngilizce

Document ID (Org No.):

2000628352

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.1023777