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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 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 (down) 554  
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Author Li, Y.; Zhang, X.; Shen, L.; Luo, J.; Tao, X.; Liu, F.; Xu, G.; Wang, Y.; Geise, H.J.; Van Tendeloo, G. doi  openurl
  Title Controlling the diameters in large-scale synthesis of single-walled carbon nanotubes by catalytic decomposition of CH4 Type A1 Journal article
  Year 2004 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 398 Issue 1-3 Pages 276-282  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract High-quality single-walled carbon nanotubes (SWNTs) are synthesized in gram amount on Fe-Mo/MgO catalysts by catalytic decomposition of CH4 in H-2 or N-2. Raman data reveal that the as-prepared SATNTs have a diameter of about 0.74-1.29 nm. It is found that the diameter of the as-prepared SWNTs can be controlled mainly by adjusting the molar ratio of Fe-Mo versus the MgO support. Several other factors that potentially influence the growth of SWNTs have been studied in detail. The experimental results show that the nature of the catalyst determines the diameter of the as-prepared SWNTs. (C) 2004 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000224720300050 Publication Date 2004-10-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 45 Open Access  
  Notes Approved Most recent IF: 1.815; 2004 IF: 2.438  
  Call Number UA @ lucian @ c:irua:103720 Serial (down) 507  
Permanent link to this record
 
 
Author Willems, I.; Konya, Z.; Colomer, J.F.; Van Tendeloo, G.; Nagaraju, N.; Fonseca, A.; Nagy, J.B. pdf  doi
openurl 
  Title Control of the outer diameter of thin carbon nanotubes synthesized by catalytic decomposition of hydrocarbons Type A1 Journal article
  Year 2000 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 317 Issue 1-2 Pages 71-76  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Multi-wall carbon nanotubes have been produced by the catalytic decomposition of acetylene. Go-Mo, Co-V and Co-Fe mixtures supported either on zeolite or corundum alumina were used as catalysts. When Fe or V is added to Co, the carbon deposit increases. The nanotubes were characterized by both low and high resolution TEM. From histograms representing the outer diameter distributions, it is clear that the outer diameter of the nanotubes can be controlled by choosing the appropriate catalyst. (C) 2000 Elsevier Science B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000085128300013 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 130 Open Access  
  Notes Approved Most recent IF: 1.815; 2000 IF: 2.364  
  Call Number UA @ lucian @ c:irua:103956 Serial (down) 499  
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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 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 (down) 338  
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Author Colomer, J.-F.; Benoit, J.-M.; Stephan, C.; Lefrant, S.; Van Tendeloo, G.; Nagy, J.B. doi  openurl
  Title Characterization of single-wall carbon nanotubes produced by CCVD method Type A1 Journal article
  Year 2001 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 345 Issue Pages 11-17  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000171066300003 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 45 Open Access  
  Notes Approved Most recent IF: 1.815; 2001 IF: 2.364  
  Call Number UA @ lucian @ c:irua:54775 Serial (down) 332  
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Author Ning, Y.; Zhang, X.; Wang, Y.; Sun, Y.; Shen, L.; Yang, X.; Van Tendeloo, G. doi  openurl
  Title Bulk production of multi-wall carbon nanotube bundles on sol-gel prepared catalyst Type A1 Journal article
  Year 2002 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 366 Issue 5/6 Pages 555-560  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000179484300017 Publication Date 2002-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 41 Open Access  
  Notes Approved Most recent IF: 1.815; 2002 IF: 2.526  
  Call Number UA @ lucian @ c:irua:54776 Serial (down) 262  
Permanent link to this record
 
 
Author Neyts, E.; Shibuta, Y.; Bogaerts, A. doi  openurl
  Title Bond switching regimes in nickel and nickel-carbon nanoclusters Type A1 Journal article
  Year 2010 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 488 Issue 4/6 Pages 202-205  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000275751900020 Publication Date 2010-02-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.815 Times cited 20 Open Access  
  Notes Approved Most recent IF: 1.815; 2010 IF: 2.282  
  Call Number UA @ lucian @ c:irua:80998 Serial (down) 248  
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Author Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. pdf  doi
openurl 
  Title An electric field tunable energy band gap at silicene/(0001) ZnS interfaces Type A1 Journal article
  Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 15 Issue 11 Pages 3702-3705  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000315165100002 Publication Date 2013-01-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 74 Open Access  
  Notes Approved Most recent IF: 4.123; 2013 IF: 4.198  
  Call Number UA @ lucian @ c:irua:107702 Serial (down) 94  
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Author Lamoen, D.; Persson, B.N.J. doi  openurl
  Title Adsorption of potassium and oxygen on graphite: a theoretical study Type A1 Journal article
  Year 1998 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 108 Issue Pages 3332-3341  
  Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000074379600032 Publication Date 2002-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 91 Open Access  
  Notes Approved Most recent IF: 2.965; 1998 IF: 3.147  
  Call Number UA @ lucian @ c:irua:19420 Serial (down) 64  
Permanent link to this record
 
 
Author Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. pdf  doi
openurl 
  Title Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical Type A1 Journal article
  Year 1996 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 252 Issue 5/6 Pages 398-404  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1996UJ45000017 Publication Date 2003-05-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.897 Times cited 28 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:12328 Serial (down) 40  
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Author Taylor, P.R.; Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title An ab initio study of the C3+ cation using multireference methods Type A1 Journal article
  Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 95 Issue Pages 6530-6534  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record  
  Impact Factor 2.952 Times cited Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:720 Serial (down) 39  
Permanent link to this record
 
 
Author Martin, J.M.L.; François, J.P.; Gijbels, R. openurl 
  Title Ab initio study of the structure, infrared spectra and heat of formation of C4 Type A1 Journal article
  Year 1991 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 94 Issue Pages 3753-3761  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos A1991FA77800052 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.952 Times cited 62 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:715 Serial (down) 38  
Permanent link to this record
 
 
Author Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. pdf  doi
openurl 
  Title Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules Type A1 Journal article
  Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 226 Issue 5/6 Pages 475-483  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994PE00500008 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0009-2614; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.897 Times cited 46 Open Access  
  Notes Approved no  
  Call Number UA @ lucian @ c:irua:10256 Serial (down) 37  
Permanent link to this record
 
 
Author Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. doi  openurl
  Title Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule Type A1 Journal article
  Year 1994 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett  
  Volume 222 Issue Pages 517-523  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos A1994NN02600016 Publication Date 2002-07-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 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 no  
  Call Number UA @ lucian @ c:irua:10255 Serial (down) 36  
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