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Author Verberck, B.; Michel, K.H. url  doi
openurl 
  Title Nanotube field and orientational properties of C70 molecules in carbon nanotubes Type A1 Journal article
  Year (down) 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 75 Issue 4 Pages 045419,1-14  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The orientation of a C(70) fullerene molecule encapsulated in a single-walled carbon nanotube (SWCNT) depends on the tube radius. First we confirm that chirality effects do not affect the orientation as well by comparing discrete atomistic calculations with the results of a continuous tube approximation for a variety of SWCNTs. The molecular and the tube symmetry are exploited by using symmetry-adapted rotator functions. We accurately determine the optimal molecular orientation as a function of the tube radius; for low (less than or similar to 7 A) and high (greater than or similar to 7.2 A) tube radii, lying and standing molecular orientations are recovered, respectively. In between, we observe a transition regime. In addition, we consider off-axis positions. We perform a one-dimensional liquid description of a chain of on-axis C(70) molecules inside a SWCNT. All results agree well with recent x-ray diffraction experiments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000243895600128 Publication Date 2007-01-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 23 Open Access  
  Notes Approved Most recent IF: 3.836; 2007 IF: 3.172  
  Call Number UA @ lucian @ c:irua:63752 Serial 2280  
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