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.
QTAIM Molecular orbital Electrostatic potential Conductivity Band gap
Not applicable
Birincil Dil | İngilizce |
---|---|
Konular | Kimya Mühendisliği |
Bölüm | Research Article |
Yazarlar | |
Erken Görünüm Tarihi | 15 Mart 2022 |
Yayımlanma Tarihi | 15 Haziran 2022 |
Gönderilme Tarihi | 17 Kasım 2021 |
Yayımlandığı Sayı | Yıl 2022 Cilt: 6 Sayı: 1 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)