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“Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions”. Verberck B, Michel KH, Nikolaev AV, The journal of chemical physics 116, 10462 (2002). http://doi.org/10.1063/1.1475745
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.965
Times cited: 12
DOI: 10.1063/1.1475745
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“Crystal field, orientational order, and lattice contraction in solid C60”. Lamoen D, Michel KH, The journal of chemical physics 101, 1435 (1994). http://doi.org/10.1063/1.467768
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.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.952
Times cited: 39
DOI: 10.1063/1.467768
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“Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides”. Nikolaev AV, Prassides K, Michel KH, The journal of chemical physics 108, 4912 (1998). http://doi.org/10.1063/1.475900
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.965
Times cited: 14
DOI: 10.1063/1.475900
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“An ab initio study of the C3+ cation using multireference methods”. Taylor PR, Martin JML, François JP, Gijbels R, The journal of chemical physics 95, 6530 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
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“Adsorption of potassium and oxygen on graphite: a theoretical study”. Lamoen D, Persson BNJ, Journal Of Chemical Physics 108, 3332 (1998). http://doi.org/10.1063/1.475732
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.965
Times cited: 91
DOI: 10.1063/1.475732
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“Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk”. Hamid I, Jalali H, Peeters FM, Neek-Amal M, Journal Of Chemical Physics 154, 114503 (2021). http://doi.org/10.1063/5.0038359
Abstract: Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.965
Times cited: 13
DOI: 10.1063/5.0038359
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“Ab initio study of the structure, infrared spectra and heat of formation of C4”. Martin JML, François JP, Gijbels R, The journal of chemical physics 94, 3753 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.952
Times cited: 62
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