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Author Lamoen, D.; Michel, K.H. isbn  openurl
  Title Molecular structure, crystal field and orientational order in solid C60 Type H1 Book chapter
  Year 1994 Publication Abbreviated Journal  
  Volume Issue Pages 183-202  
  Keywords H1 Book chapter; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication s.l. Editor  
  Language Wos A1994BE86T00011 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) ISBN 0-7923-3109-5 Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved  
  Call Number UA @ lucian @ c:irua:9355 Serial 2186  
Permanent link to this record
 
 
Author Michel, K.H.; Copley, J.R.D. openurl 
  Title Orientation fluctuations, diffuse scattering and orientational order in solid C60 Type H3 Book chapter
  Year 1996 Publication Abbreviated Journal  
  Volume Issue Pages 381-384  
  Keywords H3 Book chapter; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher World Scientific Place of Publication Singapore Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 #  
  Call Number UA @ lucian @ c:irua:16358 Serial 2512  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H.; Copley, J.R.D. openurl 
  Title Orientational disorder and order in C60-fullerite and in MC60-alkali metal fullerides Type H3 Book chapter
  Year 1999 Publication Abbreviated Journal  
  Volume Issue Pages 183-214  
  Keywords H3 Book chapter; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Plenum Press Place of Publication New York Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:28505 Serial 2515  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Prassides, K.; Michel, K.H. openurl 
  Title Phase transitions in AC60 (A=Rb, Cs) fullerides Type A3 Journal article
  Year 1997 Publication Recent advances in the chemistry and physics of fullerenes and related materials Abbreviated Journal  
  Volume 5 Issue Pages 450-460  
  Keywords A3 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:21182 Serial 2596  
Permanent link to this record
 
 
Author Michel, K.H.; Nikolaev, A.V.; Verberck, B. openurl 
  Title Theory of crystal structures of polymerized C60-fullerite and fullerides AC60, A=K, Rb, Cs Type H1 Book chapter
  Year 2001 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords H1 Book chapter; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication s.l. Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 462-465 Series Issue Edition  
  ISSN (up) ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:36883 Serial 3614  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. openurl 
  Title Molecular terms and optical transitions of C60n+/- molecular ions Type P1 Proceeding
  Year 2002 Publication AIP conference proceedings T2 – 16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA Abbreviated Journal  
  Volume Issue Pages 417-420  
  Keywords P1 Proceeding; Condensed Matter Theory (CMT)  
  Abstract We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 633 Series Issue Edition  
  ISSN (up) 0-7354-0088-1 ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:103905 Serial 2187  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Ab initio approach to superexchange interactions in alkali doped fullerides AC60 Type P1 Proceeding
  Year 2004 Publication AIP conference proceedings T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA Abbreviated Journal  
  Volume Issue Pages 393-396  
  Keywords P1 Proceeding; Condensed Matter Theory (CMT)  
  Abstract The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos 000224699400085 Publication Date 2004-11-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume 723 Series Issue Edition  
  ISSN (up) 0-7354-0204-3 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:103752 Serial 27  
Permanent link to this record
 
 
Author Michel, K.H. doi  openurl
  Title Sequence of orientational phase transitions in solid C60 Type A1 Journal article
  Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 193 Issue Pages 478-480  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1992HZ32900006 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.897 Times cited 14 Open Access  
  Notes Approved MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 #  
  Call Number UA @ lucian @ c:irua:2971 Serial 2985  
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H. doi  openurl
  Title Nanotube field of C60 and C70 molecules in carbon nanotubes Type A1 Journal article
  Year 2007 Publication International journal of quantum chemistry Abbreviated Journal Int J Quantum Chem  
  Volume 107 Issue 13 Pages 2294-2319  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000249459800002 Publication Date 2007-02-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0020-7608;1097-461X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.92 Times cited 6 Open Access  
  Notes Approved Most recent IF: 2.92; 2007 IF: 1.368  
  Call Number UA @ lucian @ c:irua:65785 Serial 2282  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Prassides, K.; Michel, K.H. doi  openurl
  Title Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides Type A1 Journal article
  Year 1998 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 108 Issue Pages 4912-4923  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000072588400025 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 14 Open Access  
  Notes Approved Most recent IF: 2.965; 1998 IF: 3.147  
  Call Number UA @ lucian @ c:irua:23985 Serial 338  
Permanent link to this record
 
 
Author Lamoen, D.; Michel, K.H. doi  openurl
  Title Crystal field, orientational order, and lattice contraction in solid C60 Type A1 Journal article
  Year 1994 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 101 Issue Pages 1435-1443  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1994NW97900058 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.952 Times cited 39 Open Access  
  Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #  
  Call Number UA @ lucian @ c:irua:9361 Serial 554  
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.; Nikolaev, A.V. pdf  doi
openurl 
  Title Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions Type A1 Journal article
  Year 2002 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 116 Issue 23 Pages 10462-10474  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000175905800044 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 12 Open Access  
  Notes Approved Most recent IF: 2.965; 2002 IF: 2.998  
  Call Number UA @ lucian @ c:irua:103350 Serial 578  
Permanent link to this record
 
 
Author Michel, K.H. doi  openurl
  Title Molecular structure and orientational ordering in solid C60 Type A1 Journal article
  Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 97 Issue 7 Pages 5155-5162  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1992JR33800062 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.952 Times cited 20 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:2973 Serial 2185  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. url  doi
openurl 
  Title Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs Type A1 Journal article
  Year 2005 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 122 Issue 6 Pages 064310-64314  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000226918100018 Publication Date 2005-02-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 11 Open Access  
  Notes Approved Most recent IF: 2.965; 2005 IF: 3.138  
  Call Number UA @ lucian @ c:irua:102740 Serial 3377  
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. doi  openurl
  Title Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite Type A1 Journal article
  Year 2007 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 126 Issue 6 Pages 064304,1-15  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000244250200008 Publication Date 2007-02-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 14 Open Access  
  Notes Approved Most recent IF: 2.965; 2007 IF: 3.044  
  Call Number UA @ lucian @ c:irua:63628 Serial 3381  
Permanent link to this record
 
 
Author Bussmann-Holder, A.; Dalal, N.; Michel, K.H. pdf  doi
openurl 
  Title Polarizability induced cooperative proton ordering, coexistence of order/disorder and displacive dynamics and isotope effects in hydrogen-bonded systems Type A1 Journal article
  Year 2000 Publication The journal of physics and chemistry of solids T2 – Williamsburg Workshop on Ferroelectrics 99, JAN 31-FEB 03, 1999, WILLIAMSBURG, VIRGINIA Abbreviated Journal J Phys Chem Solids  
  Volume 61 Issue 2 Pages 271-274  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Despite the general belief that hydrogen-bonded ferro- and antiferroelectrics undergo a pure order/disorder transition at the structural instability, new NMR data and a new theoretical concept yield convincing evidence that a pronounced displacive component is present in these systems, which modifies substantially the temperature dependencies of the tunnel and lattice mode frequencies. The experiments and their interpretation are presented. (C) 1999 Elsevier Science Ltd. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Pergamon-elsevier science ltd Place of Publication Oxford Editor  
  Language Wos 000084147000020 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0022-3697; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.059 Times cited 8 Open Access  
  Notes Approved Most recent IF: 2.059; 2000 IF: 1.003  
  Call Number UA @ lucian @ c:irua:103469 Serial 2660  
Permanent link to this record
 
 
Author Michel, K.H.; Copley, J.R.D.; Neumann, D.A. url  doi
openurl 
  Title Microscopic theory of orientational disorder and the orientational phase transition in solid C60 Type A1 Journal article
  Year 1992 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 68 Issue 19 Pages 2929-2932  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We have developed a microscopic theory which describes the orientational dynamics of C60 molecules in the face-centered-cubic phase of C60 fullerite. The molecular interaction potential and the crystal-field potential are formulated in terms of symmetry-adapted rotator functions. The phase transition to the Pa3BAR structure is driven by an active multipolar mode of T2g symmetry belonging to the l = 10 manifold. The Birman criterion is satisfied. The transition is found to be of first order.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1992HT64800019 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0031-9007; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.512 Times cited 94 Open Access  
  Notes Approved  
  Call Number UA @ lucian @ c:irua:95492 Serial 2032  
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.; Nikolaev, A.V. url  doi
openurl 
  Title Anisotropic packing and one-dimensional fluctuations of C60 molecules in carbon nanotubes Type A1 Journal article
  Year 2005 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 95 Issue 18 Pages 185506-185506,4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The confinement of a C-60 molecule encapsulated in a cylindrical nanotube depends on the tube radius. In small tubes with radius R-T less than or similar to 7 A, a fivefold axis of the molecule coincides with the tube axis. The interaction between C-60 molecules in the nanotube is then described by a O-2-rotor model on a 1D liquid chain with coupling between orientational and displacive correlations. This coupling leads to chain contraction. The structure factor of the 1D liquid is derived. In tubes with a larger radius the molecular centers of mass are displaced off the tube axis. The distinction of two groups of peapods with on- and off-axis molecules suggests an explanation of the apparent splitting of A(g) modes of C-60 in nanotubes measured by resonant Raman scattering.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000232887400041 Publication Date 2005-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.462 Times cited 40 Open Access  
  Notes Approved Most recent IF: 8.462; 2005 IF: 7.489  
  Call Number UA @ lucian @ c:irua:94717 Serial 127  
Permanent link to this record
 
 
Author Bussmann-Holder, A.; Michel, K.H. url  doi
openurl 
  Title Bond geometry and phase transition mechanism of H-bonded ferroelectricity Type A1 Journal article
  Year 1998 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 80 Issue Pages 2173-2176  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000072385400037 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.462 Times cited 81 Open Access  
  Notes Approved Most recent IF: 8.462; 1998 IF: 6.017  
  Call Number UA @ lucian @ c:irua:23987 Serial 246  
Permanent link to this record
 
 
Author Michel, K.H.; Nikolaev, A.V. url  doi
openurl 
  Title Theory of distinct crystal structures of polymerized fullerides AC60, A=K, Rb, Cs: the specific role of alkalis Type A1 Journal article
  Year 2000 Publication Physical review letters Abbreviated Journal Phys Rev Lett  
  Volume 85 Issue Pages 3197-3200  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000089807800033 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.462 Times cited 16 Open Access  
  Notes Approved Most recent IF: 8.462; 2000 IF: 6.462  
  Call Number UA @ lucian @ c:irua:34339 Serial 3615  
Permanent link to this record
 
 
Author Lynden-Bell, R.M.; Michel, K.H. url  doi
openurl 
  Title Translation-rotation coupling, phase transitions and elastic phenomena in orientationally disordered crystals Type A1 Journal article
  Year 1994 Publication Reviews of modern physics Abbreviated Journal Rev Mod Phys  
  Volume 66 Issue Pages 721-762  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos A1994PG73600003 Publication Date 2002-09-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0034-6861;1539-0756; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 29.604 Times cited 128 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:9359 Serial 3702  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Electronic structure and electric quadrupoles of a polymerized chain in solid AC60 Type A1 Journal article
  Year 2001 Publication Solid state communications Abbreviated Journal Solid State Commun  
  Volume 117 Issue Pages 739-743  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000167538300010 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0038-1098; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.554 Times cited 10 Open Access  
  Notes Approved Most recent IF: 1.554; 2001 IF: 1.381  
  Call Number UA @ lucian @ c:irua:36881 Serial 1009  
Permanent link to this record
 
 
Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Many electron- and hole terms of molecular ions C60n\pm Type A1 Journal article
  Year 2003 Publication Coupling In Chemistry And Physics Abbreviated Journal Adv Quantum Chem  
  Volume 44 Issue Pages 305-312  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000188940800019 Publication Date 2004-05-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0065-3276; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.196 Times cited 1 Open Access  
  Notes Approved Most recent IF: 1.196; 2003 IF: 0.375  
  Call Number UA @ lucian @ c:irua:104131 Serial 1942  
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.; Nikolaev, A. openurl 
  Title Mercator maps of orientations of a C60 molecule in single-walled nanotubes with distinct radii Type A1 Journal article
  Year 2005 Publication AIP conference proceedings Abbreviated Journal  
  Volume 786 Issue Pages 69-72  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We study the confinement of a C-60 molecule encapsulated in a cylindrical nanotube as a function of the tube radius. Drawing the Mercator maps of the potential, we find two distinct molecular orientations; for tubes with small radii, R-T less than or similar to 7 angstrom, a fivefold axis of the molecule coincides with the tube long axis, for larger radii, R-T less than or similar to 8 angstrom, a threefold axis of the molecule coincides with the tube long axis. These different orientations are caused by the relative importance of the repulsive and the attractive parts of the van der Waals potentials of the molecule with the tube wall for small and large tubes respectively. Experimental evidence is provided by the apparent splitting of A(g) modes of the C-60 molecule in resonant Raman scattering.  
  Address  
  Corporate Author Thesis  
  Publisher Amer inst physics Place of Publication Melville Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0094-243x ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:94738 Serial 1993  
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Author Verberck, B.; Nikolaev, A.V.; Michel, K.H. openurl 
  Title Orientational charge density waves and the metal-insulator transition in polymerized KC60 Type A1 Journal article
  Year 2004 Publication AIP conference proceedings Abbreviated Journal  
  Volume 723 Issue Pages 339-342  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Polymerized KC60 undergoes a structural phase transition accompanied by a metal-insulator transition around 50 K. To explain the structural aspect, a mechanism involving small orientational deviations of the valence electron density on every C-60 monomer orientational charge density waves (OCDWs) – has already been proposed earlier. In the present work, we address the metal-insulator transition using the OCDW concept. We are inspired by the analogy between a polymer chain exhibiting an OCDW and a linear atomic chain undergoing a static lattice deformation doubling the unit cell: such a deformation implies a band gap at the zone boundary, yielding an insulating state (Peierls instability). Within our view, a similar mechanism occurs in polymerized KC60; the OCDW plays the role of the lattice deformation. We present tight-binding band structure calculations and conclude that the metal-insulator transition can indeed be explained using OCDWs, but that the threedimensionality of the crystal plays an unexpected key role.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0094-243x ISBN Additional Links UA library record; WoS full record;  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:94831 Serial 2513  
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Author Michel, K.H.; Lamoen, D.; David, W.I.F. doi  openurl
  Title Orientational order and disorder in solid C60 : theory and diffraction experiments Type A1 Journal article
  Year 1995 Publication Acta crystallographica: section A: foundations of crystallography Abbreviated Journal Acta Crystallogr A  
  Volume 51 Issue 3 Pages 365-374  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Starting from a microscope model of the intermolecular potential, a unified description is presented of the Bragg scattering law in the orientationally disordered and in the ordered phase of solid C-60. The orientational structure factor is expanded in terms of symmetry-adapted surface harmonics. The expansion coefficients are calculated from theory and compared with experiment Their temperature evolution is studied in the disordered phase at the 260 K transitions and in the ordered phase. In the ordered phase, new results from high-resolution neutron powder diffraction are given. In the disordered phase, space group Fm $($) over bar$$ 3m, the reflections have A(1g) symmetry; in the ordered phase, space group Pa $$($) over bar 3, reflections of T-2g symmetry appear and in addition the A(1g) reflections are renormalized. The orientational density distribution is calculated. The effective crystal-field potential is constructed, its temperature evolution in the ordered phase is studied and related to the occurrence of an orientational glass.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Copenhagen Editor  
  Language Wos A1995RB59400018 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0108-7673; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.307 Times cited 14 Open Access  
  Notes Approved CHEMISTRY, MULTIDISCIPLINARY 65/163 Q2 # CRYSTALLOGRAPHY 10/26 Q2 #  
  Call Number UA @ lucian @ c:irua:12189 Serial 2518  
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Author Lamoen, D.; Michel, K.H. doi  openurl
  Title Coupling of orientational and translational modes in solid C60 and C70 Type A1 Journal article
  Year 1999 Publication Phase transitions Abbreviated Journal Phase Transit  
  Volume 67 Issue Pages 789  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York Editor  
  Language Wos 000079806300017 Publication Date 2007-07-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0141-1594;1029-0338; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.06 Times cited 2 Open Access  
  Notes Approved Most recent IF: 1.06; 1999 IF: 0.622  
  Call Number UA @ lucian @ c:irua:27830 Serial 537  
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Author Zieliński, P.; Michel, K.H. url  doi
openurl 
  Title Microscopic model of surfaces in orientationally disordered ionic crystals : the (001) surface of KCN Type A1 Journal article
  Year 1992 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 46 Issue 8 Pages 4806-4815  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The crystallographic structure and the distribution of orientations of molecular ions are studied near the surface in an orientationally disordered crystal with the use of a Green-function formalism. The orientational degrees of freedom are treated by means of symmetry-adapted functions of angular coordinates. The structure of the (001) surface of KCN in its cubic fcc phase is then predicted using the existing data on the interaction of the ions K+ and CN-. A local antiferroelectric and antiferroelastic order i shown to exist in the surface region. The magnitude of the order and the spatial extent of the ordered re ion increase as the temperature approaches the point of the phase transition to the ordered phase. The,influence of the external electric field on the structure of the surface is predicted.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos A1992JK72500049 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.736 Times cited 4 Open Access  
  Notes Approved PHYSICS, CONDENSED MATTER 16/67 Q1 #  
  Call Number UA @ lucian @ c:irua:2974 Serial 2029  
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Author Callebaut, A.K.; Michel, K.H. url  doi
openurl 
  Title Microscopic theory of orientational disorder and lattice instability in solid C70 Type A1 Journal article
  Year 1995 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 52 Issue 21 Pages 15279-15290  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We have developed a microscopic theory which describes the orientational dynamics of C-70 molecules and its coupling to lattice displacements in the face-centered-cubic phase of C-70 fullerite. The single-molecule orientational density distribution in the disordered phase is calculated. The ferroelastic transition to the rhombohedral phase is investigated. The discontinuity of the orientational order parameter at the phase transition is calculated. It is found that the transition leads to a stretching of the primitive unit cell along a [111] cubic direction. A softening of the elastic constant c(44) at the transition is predicted.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos A1995TK97900042 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.736 Times cited 20 Open Access  
  Notes Approved PHYSICS, APPLIED 28/145 Q1 #  
  Call Number UA @ lucian @ c:irua:104421 Serial 2031  
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Author Nikolaev, A.V.; Michel, K.H. doi  openurl
  Title Microscopic theory of quadrupolar oredring in TmTe Type A1 Journal article
  Year 2001 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 63 Issue Pages 1-10  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000167402100025 Publication Date 2002-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN (up) 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 7 Open Access  
  Notes Approved Most recent IF: 3.836; 2001 IF: NA  
  Call Number UA @ lucian @ c:irua:36882 Serial 2033  
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