Hole Transfer in Open Carbynes

Hole Transfer in Open Carbynes

We investigate hole transfer in open carbynes, i.e., carbon atomic nanowires, using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT). The nanowire is made of <i>N</i> carbon atoms. We use the functional B3LYP and the basis sets 3-21G, 6-31G*, cc-pVDZ, cc-pVTZ, cc-pVQZ. We al...

Full description

Bibliographic Details
Main Authors: Constantinos Simserides, Andreas Morphis, Konstantinos Lambropoulos
Format: Article
Language:English
Published: MDPI AG 2020-09-01
Series:Materials
Subjects:
charge (hole) transfer
Real-Time Time-Dependent Density Functional Theory (RT-TDDFT)
Tight-Binding (TB)
carbynes
cumulenes
polyynes
Online Access:https://www.mdpi.com/1996-1944/13/18/3979

Internet

https://www.mdpi.com/1996-1944/13/18/3979

Similar Items