Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width

2012 ◽  
Vol 134 (38) ◽  
pp. 15648-15651 ◽  
Author(s):  
Bradley F. Habenicht ◽  
Oleg V. Prezhdo
Keyword(s):  
Carbon Nanotube ◽  
Triplet State ◽  
Ab Initio ◽  
Line Width ◽  
Time Domain ◽  
Intersystem Crossing

Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis

2018 ◽  
Vol 9 (14) ◽  
pp. 4006-4013 ◽  
Author(s):  
Wei Li ◽  
Run Long ◽  
Zhufeng Hou ◽  
Jianfeng Tang ◽  
Oleg V. Prezhdo
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Line Width ◽  
Time Domain ◽  
Energy Line

Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

2001 ◽  
Vol 706 ◽  
Author(s):  
Vincent Meunier ◽  
Jeremy Kephart ◽  
Christopher Roland ◽  
Jerry Bernholc
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ball Milling ◽  
First Principles ◽  
Topological Defects ◽  
Ion Bombardment ◽  
Ion Uptake ◽  
Li Ion ◽  
Pass Through ◽  
Non Equilibrium

AbstractCarbon nanotube systems can substantially increase their capacity for Li ion uptake, provided that the nanotube interiors become accessible to the ions. We examine theoretically, with ab initio simulations, the ability of Li ions to enter a nanotube interior. While our calculations show that it is quite unlikely for the ions to pass through pristine nanotubes, they are much more likely to enter via large-sized topological defects consisting of at least 9- or more membered rings. It is unlikely that such defects are formed spontaneously, but it may be possible to induce such topological defects by violent non-equilibrium means such as ball milling, chemical means and/or ion bombardment. Indeed, recent experiments on ball milled nanotube samples do report an important increase in the Li ion uptake.

Intersystem crossing and triplet-state properties of dinaphthyl compounds

1985 ◽  
Vol 18 (6) ◽  
pp. 1284-1286 ◽  
Author(s):  
James F. Pratte ◽  
Stephen E. Webber ◽  
F. C. DeSchryver
Keyword(s):  
Triplet State ◽  
Intersystem Crossing

Carbon Nanotube Superarchitectures: An Ab Initio Study

2011 ◽  
Vol 115 (37) ◽  
pp. 18174-18185 ◽  
Author(s):  
Rulong Zhou ◽  
Rui Liu ◽  
Lei Li ◽  
Xiaojun Wu ◽  
Xiao Cheng Zeng
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ab Initio Study
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