PMID- 21977967
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20120315
LR  - 20120507
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 115
IP  - 47
DP  - 2011 Dec 1
TI  - Conformation, defects, and dynamics of a discotic liquid crystal and their 
      influence on charge transport.
PG  - 13809-16
LID - 10.1021/jp2068478 [doi]
AB  - Future applications of discotic liquid crystals (DLCs) in electronic devices 
      depend on a marked improvement of their conductivity properties. We present a 
      study of 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6) and show how local 
      conformation, structural defects, and thermal motions on the picosecond time 
      scale strongly affect the efficient charge transport in DLCs. A direct and 
      successful comparison of classical molecular dynamics (MD) simulations with both 
      neutron powder diffraction and quasielastic neutron scattering (QENS) give a full 
      insight into the structural and dynamical properties of HAT6. The local 
      conformation of HAT6 molecules is characterized by a mutual rotation (twist) 
      angle of about 37 degrees  and typically a mutual aromatic-core distance of 3.4 A instead 
      of the average distance of 3.65 A usually quoted. We show that a considerable 
      number of structural traps is present in HAT6, which persist at the picosecond 
      time scale. We find that the high disorder in the mutual positions of the 
      aromatic cores is an important factor contributing to the limited conductivity of 
      HAT6 compared to larger DLCs.
CI  - (c) 2011 American Chemical Society
FAU - Haverkate, Lucas A
AU  - Haverkate LA
AD  - RID, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, 
      2629JB Delft, The Netherlands.
FAU - Zbiri, Mohamed
AU  - Zbiri M
FAU - Johnson, Mark R
AU  - Johnson MR
FAU - Deme, Bruno
AU  - Deme B
FAU - Mulder, Fokko M
AU  - Mulder FM
FAU - Kearley, Gordon J
AU  - Kearley GJ
LA  - eng
PT  - Journal Article
DEP - 20111018
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
EIN - J Phys Chem B. 2012 Mar 29;116(12):3908
EDAT- 2011/10/08 06:00
MHDA- 2011/10/08 06:01
CRDT- 2011/10/08 06:00
PHST- 2011/10/08 06:00 [entrez]
PHST- 2011/10/08 06:00 [pubmed]
PHST- 2011/10/08 06:01 [medline]
AID - 10.1021/jp2068478 [doi]
PST - ppublish
SO  - J Phys Chem B. 2011 Dec 1;115(47):13809-16. doi: 10.1021/jp2068478. Epub 2011 Oct 
      18.