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	Author	Michel, K.H.; Verberck, B.; Nikolaev, A.V.
	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	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
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	Author	Verberck, B.; Michel, K.H.
	Title	Anisotropic packing of C-70 molecules in carbon nanotubes			Type	A1 Journal article
	Year	2007	Publication	Physica status solidi B-basic solid state physics	Abbreviated Journal	Phys Status Solidi B
	Volume	244	Issue	11	Pages	4279-4282
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000251355800092	Publication Date	2007-10-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0370-1972;1521-3951;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.674	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.674; 2007 IF: 1.071
	Call Number	UA @ lucian @ c:irua:67350			Serial	128
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	Author	Verberck, B.; Michel, K.H.; Nikolaev, A.V.
	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	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
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	Author	Verberck, B.; Heresanu, V.; Rouziere, S.; Cambedouzou, J.; Launois, P.; Kovats, E.; Pekker, S.; Vliegenthart, G.A.; Michel, K.H.; Gompper, G.
	Title	Fullerene-cubane : X-ray scattering experiments and Monte Carlo simulations			Type	A1 Journal article
	Year	2008	Publication	Fullerenes, nanotubes, and carbon nanostructures T2 – 8th Biennial International Workshop on Fullerenes and Atomic Clusters, (IWFAC 2007), JUL 02-06, 2007, St Petersburg, RUSSIA	Abbreviated Journal	Fuller Nanotub Car N
	Volume	16	Issue	5-6	Pages	293-300
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We report single-crystal X-ray diffuse scattering measurements on C-60.C8H8 fullerene-cubane showing that the C-60 molecules are orientationally disordered at 300 and 150K and get ordered at low temperatures. Monte Carlo simulations provide further insight in the orientational behavior of both C-60 and C8H8 molecules; low-temperature molecular orientations are predicted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000259645200003	Publication Date	2008-09-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.35	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 1.35; 2008 IF: 0.680
	Call Number	UA @ lucian @ c:irua:102640			Serial	1295
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	Author	Varykhalov, A.; Marchenko, D.; Sanchez-Barriga, J.; Scholz, M.R.; Verberck, B.; Trauzettel, B.; Wehling, T.O.; Carbone, C.; Rader, O.
	Title	Intact dirac cones at broken sublattice symmetry : photoemission study of graphene on Ni and Co			Type	A1 Journal article
	Year	2012	Publication	Physical review X	Abbreviated Journal	Phys Rev X
	Volume	2	Issue	4	Pages	041017-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The appearance of massless Dirac fermions in graphene requires two equivalent carbon sublattices of trigonal shape. While the generation of an effective mass and a band gap at the Dirac point remains an unresolved problem for freestanding extended graphene, it is well established by breaking translational symmetry by confinement and by breaking sublattice symmetry by interaction with a substrate. One of the strongest sublattice-symmetry-breaking interactions with predicted and measured band gaps ranging from 400 meV to more than 3 eV has been attributed to the interfaces of graphene with Ni and Co, which are also promising spin-filter interfaces. Here, we apply angle-resolved photoemission to epitaxial graphene on Ni (111) and Co(0001) to show the presence of intact Dirac cones 2.8 eV below the Fermi level. Our results challenge the common belief that the breaking of sublattice symmetry by a substrate and the opening of the band gap at the Dirac energy are in a straightforward relation. A simple effective model of a biased bilayer structure composed of graphene and a sublattice-symmetry-broken layer, corroborated by density-functional-theory calculations, demonstrates the general validity of our conclusions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	College Park, Md	Editor
	Language		Wos	000312703200001	Publication Date	2012-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2160-3308;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.789	Times cited	86	Open Access
	Notes	; A. V. acknowledges helpful discussions with N. Sandler. This work was supported by SPP 1459 of the Deutsche Forschungsgemeinschaft. B. V. acknowledges support from the Research Foundation Flanders (FWO-Vlaanderen). B. T. and T. O. W. would like to thank the KITP at Santa Barbara for hospitality during the completion of this work. ;			Approved	Most recent IF: 12.789; 2012 IF: 6.711
	Call Number	UA @ lucian @ c:irua:105964			Serial	1677
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	Author	Bousige, C.; Rols, S.; Cambedouzou, J.; Verberck, B.; Pekker, S.; Kováts, É.; Durkó, G.; Jalsovsky, I.; Pellegrini, É.; Launois, P.
	Title	Lattice dynamics of a rotor-stator molecular crystal: Fullerene-cubane C₆₀\centerdot C₈H₈			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	19	Pages	195413-195413,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The dynamics of fullerene-cubane (C60⋅C8H8) cocrystal is studied combining experimental [x-ray diffuse scattering, quasielastic and inelastic neutron scattering (INS)] and simulation (molecular dynamics) investigations. Neutron scattering gives direct evidence of the free rotation of fullerenes and of the libration of cubanes in the high-temperature phase, validating the rotor-stator description of this molecular system. X-ray diffuse scattering shows that orientational disorder survives the order/disorder transition in the low-temperature phase, although the loss of fullerene isotropic rotational diffusion is featured by the appearance of a 2.2 meV mode in the INS spectra. The coupling between INS and simulations allows identifying a degeneracy lift of the cubane librations in the low temperature phase, which is used as a tool for probing the environment of cubane in this phase and for getting further insights into the phase transition mechanism.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000283923500004	Publication Date	2010-11-08
	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	16	Open Access
	Notes	; The authors acknowledge P.-A. Albouy and S. Rouziere (LPS, Orsay) for fruitful discussions and for their support during diffuse scattering experiments. Work in Hungary was supported by the Hungarian Research Fund, OTKA under Grant No. K72954. The CS group at the ILL is acknowledged for their support during the MD simulations. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:85801			Serial	1802
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	Author	Michel, K.H.; Verberck, B.; Nikolaev, A.
	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	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	Nikolaev, A.V.; Verberck, B.; Ionova, G.V.
	Title	Molecular interaction energies and optimal configuration of a cubane dimer			Type	A1 Journal article
	Year	2010	Publication	International journal of quantum chemistry	Abbreviated Journal	Int J Quantum Chem
	Volume	110	Issue	5	Pages	1063-1069
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000274720000011	Publication Date	2009-04-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-7608;1097-461X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.92	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 2.92; 2010 IF: 1.302
	Call Number	UA @ lucian @ c:irua:81944			Serial	2179
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	Author	Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P.
	Title	Monte Carlo studies of C₆₀- and C₇₀-peapods			Type	A1 Journal article
	Year	2012	Publication	Fullerenes, nanotubes, and carbon nanostructures	Abbreviated Journal	Fuller Nanotub Car N
	Volume	20	Issue	4/7	Pages	371-377
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000304297500015	Publication Date	2012-05-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.35	Times cited	1	Open Access
	Notes	; Helpful discussions with K. H. Michel, P.-A. Albouy and C. Bousige are gratefully acknowledged. This work was financially supported by the Research Foundation-Flanders (FWO-Vl). ;			Approved	Most recent IF: 1.35; 2012 IF: 0.764
	Call Number	UA @ lucian @ c:irua:99003			Serial	2200
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	Author	Verberck, B.; Cambedouzou, J.; Vliegenthart, G.A.; Gompper, G.; Launois, P.
	Title	A Monte Carlo study of C₇₀ molecular motion in C₇₀@SWCNT peapods			Type	A1 Journal article
	Year	2011	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	49	Issue	6	Pages	2007-2021
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present Monte Carlo simulations of chains of C70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). For various tube radii R (6.5 Å less-than-or-equals, slant R less-than-or-equals, slant 7.5 Å), we analyze rotational and translational motion of the C70 molecules, as a function of temperature. Apart from reproducing the experimentally well-established lying and standing molecular orientations for small and large tube radii, respectively, we observe, depending on the tube diameter, a variety of molecular motions, orientational flipping of lying molecules, and the migration of molecules resulting in a continual rearrangement of the C70 molecules in clusters of varying lengths. With increasing temperature, the evolution of the pair correlation functions reveals a transition from linear harmonic chain behavior to a hard-sphere liquid, making C70@SWCNT peapods tunable physical realizations of two well-known one-dimensional model systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000288689900025	Publication Date	2011-01-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	10	Open Access
	Notes	; Helpful discussions with K.H. Michel, P.-A. Albouy and C. Bousige are greatly acknowledged. This work was financially supported by the Research Foundation – Flanders (FWO-Vl). B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). ;			Approved	Most recent IF: 6.337; 2011 IF: 5.378
	Call Number	UA @ lucian @ c:irua:89660			Serial	2201
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	Author	Michel, K.H.; Verberck, B.; Nikolaev, A.V.
	Title	Nanotube field and one-dimensional fluctuations of C₆₀ molecules in carbon nanotubes			Type	A1 Journal article
	Year	2005	Publication	European physical journal : B : condensed matter and complex systems	Abbreviated Journal	Eur Phys J B
	Volume	48	Issue	1	Pages	113-124
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000233998600016	Publication Date	2005-12-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1434-6028;1434-6036;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.461	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 1.461; 2005 IF: 1.720
	Call Number	UA @ lucian @ c:irua:56408			Serial	2279
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	Author	Verberck, B.; Michel, K.H.
	Title	Nanotube field and orientational properties of C₇₀ molecules in carbon nanotubes			Type	A1 Journal article
	Year	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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	Author	Verberck, B.; Michel, K.H.
	Title	Nanotube field of C₆₀ molecules in carbon nanotubes: atomistic versus continuous approach			Type	A1 Journal article
	Year	2006	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	74	Issue	4	Pages	045421,1-14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000239426800113	Publication Date	2006-07-22
	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	31	Open Access
	Notes				Approved	Most recent IF: 3.836; 2006 IF: 3.107
	Call Number	UA @ lucian @ c:irua:60090			Serial	2281
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	Author	Verberck, B.; Michel, K.H.
	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	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
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	Author	Verberck, B.; Okazaki, T.; Tarakina, N.V.
	Title	Ordered and disordered packing of coronene molecules in carbon nanotubes			Type	A1 Journal article
	Year	2013	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	15	Issue	41	Pages	18108-18114
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D <= 1.7 nm for coronene@SWCNT, 1.5 nm <= D <= 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000325400600045	Publication Date	2013-09-05
	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	9	Open Access
	Notes	; B.V. is a Postdoctoral Fellow of the Research Foundation Flanders (FWO-VI). N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. ;			Approved	Most recent IF: 4.123; 2013 IF: 4.198
	Call Number	UA @ lucian @ c:irua:112212			Serial	2502
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	Author	Verberck, B.; Nikolaev, A.V.; Michel, K.H.
	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	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
Permanent link to this record



	Author	Verberck, B.; Nikolaev, A.V.; Michel, K.H.
	Title	Orientational charge density waves and the metal-insulator transition in polymerized KC₆₀			Type	A1 Journal article
	Year	2005	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	71	Issue	16	Pages	165117-11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A theoretical model is presented for the description of the metal-insulator transition which accompanies the structural phase transition at T approximate to 50 K in polymerized KC60. The model involves orientational charge density waves (along the C-60 polymer chains) which were introduced previously for a description of the structural phase transition. A satisfactory qualitative and quantitative understanding is obtained when the three-dimensionality of the crystal and the presence of the K+ counterions is properly taken into account.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000228763100035	Publication Date	2005-04-27
	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	1	Open Access
	Notes				Approved	Most recent IF: 3.836; 2005 IF: 3.185
	Call Number	UA @ lucian @ c:irua:104076			Serial	2514
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	Author	Verberck, B.; Vliegenthart, G.A.; Gompper, G.
	Title	Orientational ordering in solid C₆₀ fullerene-cubane			Type	A1 Journal article
	Year	2009	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	130	Issue	15	Pages	154510,1-154510,14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000265486300036	Publication Date	2009-04-22
	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	8	Open Access
	Notes				Approved	Most recent IF: 2.965; 2009 IF: 3.093
	Call Number	UA @ lucian @ c:irua:77258			Serial	2519
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	Author	Verberck, B.
	Title	Orientational properties of C₇₀ and C₈₀ fullerenes in carbon nanotubes			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	4	Pages	045405-045405,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present energy calculations of a C80 molecule with D5d symmetry encapsulated in a carbon nanotube. The approximation of a continuous tube rather than a rolled-up graphene sheet, justified by comparison with atomistic calculations, allows an expansion of the energy field into symmetry-adapted rotator functions. For a given tube radius R, we observe a strong dependence of the interaction energy on the molecular tilt angle and on the molecules lateral position in the tube. We observe a transition from on-axis lying orientations to tilted orientations at R1≈6.95 Å and a subsequent transition to standing orientations at R2≈7.6 Å. For tube radii larger than R3≈8.0 Å, the molecule starts to occupy off-axis positions and assumes a lying orientation. Results are compared to the case of C70 molecules, with D5h symmetry. Our findings are consistent with recent high-resolution transmission electron microscopy measurements and are relevant for the design of new materials with tunable electronic properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286770600010	Publication Date	2011-01-20
	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	6	Open Access
	Notes	; The author gratefully acknowledges discussions with A. V. Nikolaev and K. H. Michel. This work was financially supported by the Research Foundation-Flanders (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:88911			Serial	2520
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	Author	Michel, K.H.; Verberck, B.
	Title	Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride			Type	A1 Journal article
	Year	2011	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	83	Issue	11	Pages	115328-115328,14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A unified theory of phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride (h-BN) is derived. The dynamical matrix is calculated on the basis of an empirical force constant model of intralayer valence and interlayer van der Waals interactions. Coulomb interactions are calculated by Ewalds method, adapted for the three-dimensional (3D) and the multilayer case. The deformation of the ionic charge distribution with long-wave lattice displacements is taken into account. Special attention is devoted to the nonanalytic long-range Coulomb contribution to the dynamical matrix which is different for the 3D crystal and the multilayer case. Consequently there is a splitting of the transverse optical (TO) and longitudinal optical (LO) phonon branches of E1u symmetry and a discontinuity of the A2u branch at the Γ point in 3D h-BN. No such splitting and discontinuity at Γ are present in multilayer crystals with a finite number N of layers. There a diverging bundle of N overbending optical phonon branches emerges from Γ. Borns long-wave theory is applied and extended for the study of piezoelectricity in layered crystals. While 3D h-BN and h-BN multilayers with an even number of layers (symmetry D6h) are not piezoelectric, multilayers with an uneven number of Nu layers (symmetry D3h) are piezoelectric; the piezoelectric coefficient e1,11 is inversely proportional to Nu.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000288783700005	Publication Date	2011-03-24
	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	82	Open Access
	Notes	; Discussions with G. Heger, B. Partoens, and F. M. Peeters are gratefully acknowledged. This work has been supported by the Flemish Science Foundation (FWO-V1) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ;			Approved	Most recent IF: 3.836; 2011 IF: 3.691
	Call Number	UA @ lucian @ c:irua:89602			Serial	2603
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	Author	Bousige, C.; Rols, S.; Paineau, E.; Rouziere, S.; Mocuta, C.; Verberck, B.; Wright, J.P.; Kataura, H.; Launois, P.
	Title	Progressive melting in confined one-dimensional C₆₀ chains			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	86	Issue	4	Pages	045446
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	C-60 fullerenes confined inside single-walled carbon nanotubes form an archetypal one-dimensional system. X-ray diffraction experiments, from room temperature to 1073 K, reveal an increasing melting phenomenon. Detailed analysis of the sawtooth peak characteristic of the fullerene organization allows the quantitative determination of fluctuations in intermolecular distances. The present results validate the predictions of one-dimensional statistical models.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000306925300007	Publication Date	2012-08-01
	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		Open Access
	Notes	; ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:100835			Serial	2726
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	Author	Michel, K.H.; Verberck, B.
	Title	Rigid-plane phonons in layered crystals			Type	A1 Journal article
	Year	2012	Publication	Physica status solidi: B: basic research	Abbreviated Journal	Phys Status Solidi B
	Volume	249	Issue	12	Pages	2604-2607
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The determination of the layer number ${\cal N}$ in nanoscale thin layered crystals is a challenging problem of technological relevance. In addition to innovative experimental techniques, a thorough knowledge of the underlying lattice dynamics is required. Starting from phenomenological atomic interaction potentials we have carried out an analytical study of the low-frequency optical phonon dispersions in layered crystals. At the gamma point of the two-dimensional Brillouin zone the optical phonon frequencies correspond to rigid-plane shearing and compression modes. We have investigated graphene multilayers (GML) and hexagonal boron-nitride multilayers (BNML). The frequencies show a characteristic dependence on ${\cal N}$. The results which are represented in the form of fan diagrams are very similar for both materials. Due to charge neutrality within layers Coulomb forces play no role, only van der Waals forces between nearest neighbor layers are relevant. The theoretical results agree with recent low-frequency Raman results on rigid-layer modes [Tan et al., Nature Mater. 11, 294 (2012)] in GML and double-resonant Raman scattering data on rigid-layer compression modes [Herziger et al., Phys. Rev. B 85, 235447 (2012)] in GML. (C) 2012 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000312215300072	Publication Date	2012-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0370-1972;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.674	Times cited	1	Open Access
	Notes	; This work has been supported by the Flemish Science Foundation (FWO-Vl) and the Bijzonder Onderzoeksfonds, Universiteit Antwerpen (BOF-UA). ;			Approved	Most recent IF: 1.674; 2012 IF: 1.489
	Call Number	UA @ lucian @ c:irua:105992			Serial	2907
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	Author	Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B.
	Title	Strain-induced band gaps in bilayer graphene			Type	A1 Journal article
	Year	2012	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	85	Issue	12	Pages	125403-125403,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000301113200005	Publication Date	2012-03-06
	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	53	Open Access
	Notes	; The authors would like to acknowledge O. Leenaerts, E. Mariani, K. H. Michel, and J. Schelter for useful discussions. B. V. was financially supported by the Flemish Science Foundation (FWO-Vl). This work was financially supported by the ESF program EuroGraphene under projects CONGRAN and ENTS as well as by the DFG. ;			Approved	Most recent IF: 3.836; 2012 IF: 3.767
	Call Number	UA @ lucian @ c:irua:97181			Serial	3168
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	Author	Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M.
	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	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
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	Author	Verberck, B.
	Title	Symmetry-adapted rotator functions for molecules in cylindrical confinement			Type	A1 Journal article
	Year	2011	Publication	International journal of molecular sciences	Abbreviated Journal	Int J Mol Sci
	Volume	12	Issue	1	Pages	317-333
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a general description of the formalism of symmetry-adapted rotator functions (SARFs) for molecules in cylindrical confinement. Molecules are considered as clusters of interaction centers (ICs), can have any symmetry, and can display different types of ICs. Cylindrical confinement can be realized by encapsulation in a carbon nanotube (CNT). The potential energy of a molecule surrounded by a CNT can be calculated by evaluating a limited number of terms of an expansion into SARFs, which offers a significant reduction of the computation time. Optimal molecular orientations can be deduced from the resulting potential energy landscape. Examples, including the case of a molecule with cubic symmetry inside a CNT, are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286583400017	Publication Date	2011-01-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1422-0067;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.226	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 3.226; 2011 IF: NA
	Call Number	UA @ lucian @ c:irua:88048			Serial	3402
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	Author	Verberck, B.; Michel, K.H.; Nikolaev, A.V.
	Title	The C₆₀ molecules in (C₆₀)_N@SWCNT peapods: crystal field, intermolecular interactions and dynamics			Type	A1 Journal article
	Year	2006	Publication	Fullerenes, nanotubes, and carbon nanostructures	Abbreviated Journal	Fuller Nanotub Car N
	Volume	14	Issue	2/3	Pages	171-178
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000238762900006	Publication Date	2006-06-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.35	Times cited	10	Open Access
	Notes				Approved	Most recent IF: 1.35; 2006 IF: 0.462
	Call Number	UA @ lucian @ c:irua:60025			Serial	3518
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	Author	Tyutyunnik, A.P.; Slobodin, B.V.; Samigullina, R.F.; Verberck, B.; Tarakina, N.V.
	Title	K₂CaV₂O₇ : a pyrovanadate with a new layered type of structure in the A₂BV₂O₇ family			Type	A1 Journal article
	Year	2013	Publication	Journal of the Chemical Society : Dalton transactions	Abbreviated Journal	Dalton T
	Volume	42	Issue	4	Pages	1057-1064
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The crystal structure of K2CaV2O7 prepared by a conventional solid-state reaction has been solved by a direct method and refined using Rietveld full profile fitting based on X-ray powder diffraction data. This compound crystallises in the triclinic space group (P (1) over bar, Z = 2) with unit cell constants a = 7.1577(1) angstrom, b = 10.5104(2) angstrom, c = 5.8187(1) angstrom, alpha = 106.3368(9)degrees, beta = 106.235(1)degrees, gamma = 71.1375(9)degrees. The structure can be described as infinite undulating CaV2O72- layers parallel to the ac plane, which consist of pairs of edge-sharing CaO6 octahedra connected to each other through V2O7 pyrogroups. The potassium atoms are positioned in two sites between the layers, with a distorted IX-fold coordination of oxygen atoms. The chemical composition obtained from the structural solution was confirmed by energy-dispersive X-ray analysis. The stability of compounds in the family of alkali metal calcium pyrovanadates is discussed based on an analysis of the correlation between anion and cation sizes and theoretical first-principles calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000312659200030	Publication Date	2012-10-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1477-9226;1477-9234;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.029	Times cited	3	Open Access
	Notes	; N.V.T. acknowledges funding by the Bavarian Ministry of Sciences, Research and the Arts. B. V. was financially supported by the Flemish Science Foundation (FWO-Vlaanderen). ;			Approved	Most recent IF: 4.029; 2013 IF: 4.097
	Call Number	UA @ lucian @ c:irua:105945			Serial	3536
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	Author	Verberck, B.; Nikolaev, A.V.; Michel, K.H.
	Title	Theoretical model for the structural phase transition and the metal-insulator transition in polymerized KC₆₀			Type	A1 Journal article
	Year	2004	Publication	Fullerenes, nanotubes, and carbon nanostructures T2 – 6th Biennial International Workshop on Fullerenes and Atomic Clusters, JUN 30-JUL 04, 2003, St Petersburg, RUSSIA	Abbreviated Journal	Fuller Nanotub Car N
	Volume	12	Issue	1-2	Pages	243-252
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The recently discovered structural phase transition in Polymerized KC60 at about 50K leads to a doubling of the unit cell volume and is accompanied by a metal-insulator transition. Here, we show that the ((a) over right arrow + (c) over right arrow, (b) over right arrow, (a) over right arrow – (c) over right arrow) superstructure results from orientational charge density waves along the polymer chains and correlated displacements of the K+ ions. The presented model can also account for the metal-insulator transition. The effect is specific for the space group Pmnn of KC60 and is absent in both Rb- and CsC60 (space group 12/m), in agreement with the present experimental knowledge of these compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000220551600040	Publication Date	2004-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1536-383X;1536-4046;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.35	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.35; 2004 IF: 1.117
	Call Number	UA @ lucian @ c:irua:103259			Serial	3607
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	Author	Verberck, B.; Nikolaev, A.V.; Michel, K.H.
	Title	Theoretical model for the structural phase transition at the metal-insulator transition in polymerized KC₆₀			Type	A1 Journal article
	Year	2002	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	66	Issue	16	Pages	165425-165425,14
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the ((a) over right arrow+(c) over right arrow,(b) over right arrow,(a) over right arrow-(c) over right arrow) superstructure results from small orientational charge density waves along the polymer chains and concomitant displacements of the surrounding K+ ions. The effect is specific for the space group Pmnn of KC60 and is absent in RbC60 and CsC60 (space group I2/m). The mechanism is relevant for the metal-insulator transition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000179286400135	Publication Date	2002-10-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0163-1829;1095-3795;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	10	Open Access
	Notes				Approved	Most recent IF: 3.836; 2002 IF: NA
	Call Number	UA @ lucian @ c:irua:94907			Serial	3608
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	Author	Michel, K.H.; Verberck, B.
	Title	Theoretical phonon dispersions in monolayers and multilayers of hexagonal boron-nitride			Type	A1 Journal article
	Year	2009	Publication	Physica status solidi: B: basic research	Abbreviated Journal	Phys Status Solidi B
	Volume	246	Issue	11/12	Pages	2802-2805
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from an empirical force constant model of valence interactions and calculating by Ewald's method the electrostatic force constants, we derive the dynamical matrix for a monolayer and for multilayer systems of hexagonal boron nitride (h-BN). Solution of the secular problem leads to the corresponding phonon dispersion relations. The interplay between valence forces and Coulomb forces is discussed. A comparison with previous results on graphene and graphene multilayers is made. Our spectra on the h-BN monolayer are rather similar to previous ab initio theory results. Comparison is also made with Raman and infrared experimental results.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000272904100091	Publication Date	2009-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0370-1972;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.674	Times cited	10	Open Access
	Notes				Approved	Most recent IF: 1.674; 2009 IF: 1.150
	Call Number	UA @ lucian @ c:irua:80673			Serial	3609
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