PMID- 15796562
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20050526
LR  - 20050330
IS  - 0002-7863 (Print)
IS  - 0002-7863 (Linking)
VI  - 127
IP  - 13
DP  - 2005 Apr 6
TI  - Molecular dynamics simulation study on a monolayer of half [2]rotaxane 
      self-assembled on Au(111).
PG  - 4959-64
AB  - The self-assembled monolayer (SAM) structure of the tetrathiafulvalene-side half 
      of the Stoddart-Heath type [2]rotaxane on Au(111) surface was investigated using 
      molecular dynamics (MD) simulations. We find that the orientation of the 
      cyclobis(paraquat-p-phenylene) (CBPQT) ring depends dramatically on the coverage, 
      changing in order to obtain highly packed SAMs. The ring lies with its large 
      hollow parallel to the surface at lower coverage (up to one CBPQT per 27 surface 
      Au atoms with a footprint of 1.9 nm(2); 1/27) when free space is available around 
      it, but as the coverage increases (up to one CBPQT per 12 surface Au atoms with a 
      footprint of 0.9 nm(2); 1/12), it tilts completely around its axis and lies with 
      its smaller side (paraquat or phenyl ring) parallel to the surface to accommodate 
      the reduced area available. We find that the best packing densities correspond to 
      one CBPQT per 12-18 surface Au atoms (1/18-1/12) with footprints in the range 
      between 0.9 nm(2) and 1.3 nm(2).
FAU - Jang, Yun Hee
AU  - Jang YH
AD  - Materials and Process Simulation Center, Beckman Institute (139-74), California 
      Institute of Technology, Pasadena, CA 91125, USA.
FAU - Jang, Seung Soon
AU  - Jang SS
FAU - Goddard, William A 3rd
AU  - Goddard WA 3rd
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Am Chem Soc
JT  - Journal of the American Chemical Society
JID - 7503056
EDAT- 2005/03/31 09:00
MHDA- 2005/03/31 09:01
CRDT- 2005/03/31 09:00
PHST- 2005/03/31 09:00 [pubmed]
PHST- 2005/03/31 09:01 [medline]
PHST- 2005/03/31 09:00 [entrez]
AID - 10.1021/ja044762w [doi]
PST - ppublish
SO  - J Am Chem Soc. 2005 Apr 6;127(13):4959-64. doi: 10.1021/ja044762w.