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“The crystal structure of \alpha-K3AIF6: elpasolites and double perovskites with broken corner-sharing connectivity of the octahedral framework”. Abakumov AM, King G, Laurinavichute VK, Rozova MG, Woodward PM, Antipov EV, Inorganic chemistry 48, 9336 (2009). http://doi.org/10.1021/ic9013043
Abstract: The crystal structure of α-K3AlF6 was solved and refined from a combination of powder X-ray and neutron diffraction data (a = 18.8385(3)Å, c = 33.9644(6)Å, S.G. I41/a, Z = 80, RP(X-ray) = 0.037, RP(neutron) = 0.053). The crystal structure is of the A2BB′X6 elpasolite type with the a = b ≈ ae√5, c = 4ae superstructure (ae, parameter of the elpasolite subcell) and rock-salt-type ordering of the K and Al cations over the B and B′ positions, respectively. The remarkable feature of α-K3AlF6 is a rotation of 2/5 of the AlF6 octahedra by π/4 around one of the crystal axes of the elpasolite subcell, coinciding with the 4-fold symmetry axes of the AlF6 octahedra. The rotation of the AlF6 octahedra replaces the corner-sharing between the K and Al polyhedra by edge-sharing, resulting in an increase of coordination numbers of the K cations at the B positions up to 7 and 8. Due to significant deformations of the K polyhedra, the corner-sharing connectivity of the octahedral elpasolite framework is broken and the rotations of the AlF6 octahedra do not have a cooperative character. Elpasolites and double perovskites with similar structural organization are discussed. The difference in ionic radii of the B and B′ cations as well as the tolerance factor are proposed to be the parameters governing the formation of elpasolites and double perovskites with broken corner-sharing connectivity of the octahedral framework.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.857
Times cited: 20
DOI: 10.1021/ic9013043
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“The crystal structure of Ba8Ta6NiO24: cation ordering in hexagonal perovskites”. Abakumov AM, Van Tendeloo G, Scheglov AA, Shpanchenko RV, Antipov EV, Journal of solid state chemistry 125, 102 (1996). http://doi.org/10.1006/jssc.1996.0270
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.133
Times cited: 38
DOI: 10.1006/jssc.1996.0270
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“Crystal structure of Bi6Sr8-xCa3+xO22(-0.5\leq x\leq1.7): a mixed valence bismuth oxide related to perovskite”. Luhrs CC, Molins E, Van Tendeloo G, Beltran-Porter D, Fuertes A, Chemistry of materials 10, 1875 (1998). http://doi.org/10.1021/cm9800377
Abstract: The crystal structure of BiSr8-xCa3+xO22 has been determined by single-crystal X-ray diffraction. This phase is the same as Bi9Sr11Ca5Oy that was previously studied by several authors as a secondary phase in the Bi-Sr-Ca-Cu-O system and coexists in thermodynamic equilibrium with the superconductors Bi2Sr2CuO6 and Bi2Sr2CaCu2O8 It crystallizes in the monoclinic space group P2(1)/c, with cell parameters a 11.037(3) Angstrom, b = 5.971(2) Angstrom, c = 19.703(7) Angstrom, beta = 101.46(3)degrees Z = 2. The structure was solved by direct methods and full-matrix least-squares refinement. It is built up by perovskite-related blocks of composition [Sr8-xBi2Ca3+xO16] that intergrow with double rows [Bi4O6] running along b. The perovskite blocks are formed by groups of five octahedra that are shifted from each other 3/2 root 2a(p) along [110](p) (a(p) being the parameter of the cubic perovskite subcell) in a zigzag configuration and are aligned with this direction parallel to the one forming an angle of 25" with the c axis. In turn, the perovskite blocks [Sr8-xBi2Ca3+xO16] are shifted from each other 1/2 of both a(p) and root 2a(p) along [100](p) and [110](p), respectively. In the double rows, two trivalent bismuth atoms are placed, forming dimeric anion complexes [Bi2O6].(6-).6- The oxygen atoms around bismuth in these dimers are placed in the vertexes of a distorted trigonal bipyramid, with one vacant position that would be occupied by the lone pairs characteristic for the electronic configuration of Bi(III). The B sites in the perovskite blocks are occupied by pentavalent bismuth atoms and calcium atoms; the remaining Sr and Ca ions occupy the A sites of the perovskite blocks with coordination numbers with oxygen ranging from 10 to 12. The mean valence for Bi is +3.67 [33.3% of Bi(V) and 66.7% of Bi(III)]. The oxygen vacancies are located in the boundaries between domains having the two possible configurations of the perovskite subcell as in the anionic superconductor Bi3BaO5.5. The oxidation of Bi6Sr8-xCa3+xO22 at 650 degrees C allows the complete filling of the oxygen vacancies to form the double perovskite (Sr2-xCax)Bi1.4Ca0.6O6 that shows 92.5% of bismuth in +5 oxidation state. The experimental high-resolution electon microscopy image and the electron diffraction pattern of powder samples along the [010]* zone axis are in good agreement with those calculated from the structural model obtained by single-crystal X-ray diffraction. The material is almost free of defects and the occurrence of planar defects is very exceptional.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 6
DOI: 10.1021/cm9800377
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“The crystal structure of Ca3ReO6”. Abakumov AM, Shpanchenko RV, Antipov EV, Lebedev OI, Van Tendeloo G, Journal of solid state chemistry 131, 305 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 10
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“Crystal structure of the double Hg-layer copper oxide superconductor (Hg, Pr)2Ba2(Y, Ca)Cu2O8-\delta as a function of doping”. Radaelli PG, Marezio M, Tholence JL, de Brion S, Santoro A, Huang Q, Capponi JJ, Chaillout C, Krekels T, Van Tendeloo G, The journal of physics and chemistry of solids 56, 1471 (1995)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.853
Times cited: 16
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“Crystal-structure of the double-hg-layer copper-oxide superconductor (Hg,Pr)2Ba2(Y,Ca)Cu2O8-\deltaas a function of doping”. Radaelli PG, Marezio M, Tholence JL, Debrion S, Santoro A, Huang Q, Capponi JJ, Chaillout C, Krekels T, Van Tendeloo G, The journal of physics and chemistry of solids 56, 1471 (1995). http://doi.org/10.1016/0022-3697(95)00084-4
Abstract: The crystal structure of the newly discovered double-Hg-layer copper oxide superconductor (Hg, Pr)(2)Ba-2(Y, Ca)Cu2O8-delta was studied as a function of chemical doping using neutron and electron diffraction and high-resolution transmission electron microscopy (HREM). Rietveld refinements of the structural parameters from neutron powder diffraction data indicate that the oxygen site O3 on the mercury plane is highly defective, being both partially occupied and displaced from the high-symmetry position. The variable concentration of oxygen vacancies partially compensates for the cation doping and, together with the O3 displacement field, makes some of the Hg atoms acquire an unusual pyramidal coordination. HREM images confirm that the structure is of the '2212' type, with very few defects. In some grains, faint superstructure reflections were evidenced by electron diffraction, suggesting that both the oxygen vacancies and the O3 displacement field may order at least on a local scale.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.853
Times cited: 16
DOI: 10.1016/0022-3697(95)00084-4
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“Crystal structure, polymorphism, and properties of the new vanadyl phosphate Na4VO(PO4)2”. Panin RV, Shpanchenko RV, Mironov AV, Velikodny YA, Antipov EV, Hadermann J, Tarnopolsky VA, Yaroslavtsev AB, Kaul EE, Geibel C, Chemistry of materials 16, 1048 (2004). http://doi.org/10.1021/cm0351543
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 11
DOI: 10.1021/cm0351543
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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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“Crystallographic and magnetic characterisation of the brownmillerite Sr2Co2O5”. Sullivan E, Hadermann J, Greaves C, Journal of solid state chemistry 184, 649 (2011). http://doi.org/10.1016/j.jssc.2011.01.026
Abstract: Sr2Co2O5 with the perovskite-related brownmillerite structure has been synthesised via quenching, with the orthorhombic unit cell parameters a=5.4639(3) Å, b=15.6486(8) Å and c=5.5667(3) Å based on refinement of neutron powder diffraction data collected at 4 K. Electron microscopy revealed LRLR-intralayer ordering of chain orientations, which require a doubling of the unit cell along the c-parameter, consistent with the assignment of the space group Pcmb. However, on the length scale pertinent to NPD, no long-range order is observed and the disordered space group Imma appears more appropriate. The magnetic structure corresponds to G-type order with a moment of 3.00(4) μB directed along [1 0 0].
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 19
DOI: 10.1016/j.jssc.2011.01.026
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“Crystallographic and magnetic structures of Y0.8Sr2.2Mn2GaO8-\delta: a new vacancy-ordered perovskite structure”. Gillie LJ, Palmer HM, Wright AJ, Hadermann J, Van Tendeloo G, Greaves C, The journal of physics and chemistry of solids 65, 87 (2004). http://doi.org/10.1016/j.jpcs.2003.08.012
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.059
Times cited: 15
DOI: 10.1016/j.jpcs.2003.08.012
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“Defect structure of the low temperature α-cristobalite phase and the cristobalite <->, tridymite transformation in (Si-Ge)O2”. Lemmens H, Czank M, Van Tendeloo G, Amelinckx S, Physics and chemistry of minerals 27, 386 (2000). http://doi.org/10.1007/s002699900082
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.521
Times cited: 5
DOI: 10.1007/s002699900082
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“Defects and phase transformation in monclinic natural hollandite: BaxMn8O16”. Nistor LC, Van Tendeloo G, Amelinckx S, Journal of solid state chemistry 109, 152 (1994)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.133
Times cited: 13
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“Defects and phase transition in monoclinic natural hollandite : BaxMn8O16”. Nistor LC, Van Tendeloo G, Amelinckx S, Journal of solid state chemistry 109, 152 (1994). http://doi.org/10.1006/jssc.1994.1085
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.133
Times cited: 13
DOI: 10.1006/jssc.1994.1085
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“Design and development of a new program for data processing of mass spectra acquired by means of a high-resolution double-focusing glow-discharge mass spectrometer”. Robben J, Dufour D, Gijbels R, Fresenius' journal of analytical chemistry 370, 663 (2001). http://doi.org/10.1007/s002160100881
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 2
DOI: 10.1007/s002160100881
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“Design and synthesis of hierarchical materials from ordered zeolitic building units”. Kirschhock CEA, Kremer SPB, Vermant J, Van Tendeloo G, Jacobs PA, Martens JA, Chemistry: a European journal 11, 4306 (2005). http://doi.org/10.1002/chem.200401329
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.317
Times cited: 93
DOI: 10.1002/chem.200401329
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“Design of new electrode materials for Li-ion and Na-ion batteries from the bloedite mineral Na2Mg(SO4)2\cdot4H2O”. Reynaud M, Rousse G, Abakumov AM, Sougrati MT, Van Tendeloo G, Chotard J-N, Tarascon J-M, Journal of materials chemistry A : materials for energy and sustainability 2, 2671 (2014). http://doi.org/10.1039/c3ta13648e
Abstract: Mineralogy offers a large database to search for Li- or Na-based compounds having suitable structural features for acting as electrode materials, LiFePO4 being one example. Here we further explore this avenue and report on the electrochemical properties of the bloedite type compounds Na2M(SO4)(2)center dot 4H(2)O (M = Mg, Fe, Co, Ni, Zn) and their dehydrated phases Na2M(SO4)(2) (M = Fe, Co), whose structures have been solved via complementary synchrotron X-ray diffraction, neutron powder diffraction and transmission electron microscopy. Among these compounds, the hydrated and anhydrous iron-based phases show electrochemical activity with the reversible release/uptake of 1 Na+ or 1 Li+ at high voltages of similar to 3.3 V vs. Na+/Na-0 and similar to 3.6 V vs. Li+/Li-0, respectively. Although the reversible capacities remain lower than 100 mA h g(-1), we hope this work will stress further the importance of mineralogy as a source of inspiration for designing eco-efficient electrode materials.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 8.867
Times cited: 56
DOI: 10.1039/c3ta13648e
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“The determination of the interface structure between ionocovalent compounds: the general case study of the Al2O3/ZrO2 large mis-fit system”. Trolliard G, Benmechta R, Mercurio D, Lebedev OI, Journal of materials chemistry 16, 3640 (2006). http://doi.org/10.1039/b604232e
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 6
DOI: 10.1039/b604232e
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“Double modulation and microstructure of the thermoelectric misfit compound \left[Ca2-yLnyCu0.7+yCo1.3-yO4\right]\left[CoO2\right]b_{1/b2} (Ln = Pr, Y and 0\leq y\leq1/3)”. Créon N, Pérez O, Hadermann J, Klein Y, Hébert S, Hervieu M, Raveau B, Chemistry of materials 18, 5355 (2006). http://doi.org/10.1021/cm061163a
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 6
DOI: 10.1021/cm061163a
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“Effect of binder content in Cu-In-Se precursor ink on the physical and electrical properties of printed CuInSe2 solar cells”. Buffière M, Zaghi AE, Lenaers N, Batuk M, Khelifi S, Drijkoningen J, Hamon J, Stesmans A, Kepa J, Afanas’ev VV, Hadermann J, D’Haen J, Manca J, Vleugels J, Meuris M, Poortmans J;, The journal of physical chemistry: C : nanomaterials and interfaces 118, 27201 (2014). http://doi.org/10.1021/jp507209h
Abstract: Printed chalcopyrite thin films have attracted considerable attention in recent years due to their potential in the high-throughput production of photovoltaic devices. To improve the homogeneity of printed CuInSe2 (CISe) layers, chemical additives such as binder can be added to the precursor ink. In this contribution, we investigate the influence of the dicyandiamide (DCDA) content, used as a binder in the precursor ink, on the physical and electrical properties of printed CISe solar cells. It is shown that the use of the binder leads to a dense absorber, composed of large CISe grains close to the surface, while the bulk of the layer consists of CISe crystallites embedded in a CuxS particle based matrix, resulting from the limited sintering of the precursor in this region. The expected additional carbon contamination of the CISe layer due to the addition of the binder appears to be limited, and the optical properties of the CISe layer are similar to the reference sample without additive. The electrical characterization of the corresponding CISe/CdS solar cells shows a degradation of the efficiency of the devices, due to a modification in the predominant recombination mechanisms and a limitation of the space charge region width when using the binder; both effects could be explained by the inhomogeneity of the bulk of the CISe absorber and high defect density at the CISe/CuxS-based matrix interface.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 4
DOI: 10.1021/jp507209h
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“Effect of the substitution Ba\leftrightarrow Sr on the Ga-1222 superstructure : an electron diffraction study”. Milat O, Van Tendeloo G, Amelinckx S, Wright AJ, Greaves C, Chemistry of materials 7, 1709 (1995). http://doi.org/10.1021/cm00057a021
Abstract: The superstructure of the RE(2)(Sr0.85-xBaxNd0.15)(2)GaCU2O9 compound is found to change significantly with increasing substitution of Ba for Sr. Most of the changes take place in the (Sr0.85-xBaxNd0.15)O-GaO-(Sr0.85-xBaxNd0.15)O lamella, the rest of the basic structure being hardly affected. The structural changes for O less than or equal to x less than or equal to 0.65 are studied by electron diffraction. The arrangement of the chains of GaO4 tetrahedra in the Ba-free compound becomes disordered at x > 0.25. At x similar to 0.65 a rearrangement of the chains in the GaO layers takes place; they form a meandering arrangement, which can be described on a 4a(p) x 2a(p) x c(p) superlattice. This rearrangement is accompanied by ordering of Ba and Sr atoms in the adjacent (ST0.85-xBaxNd0.15)O layers. A simple scheme is proposed to explain the influence of the substitution of Ba for Sr on the linking of the GaO4 tetrahedra and on the geometry of the ''chains'' in the GaO layer.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 8.354
DOI: 10.1021/cm00057a021
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“The effects of moderate thermal treatments under air on LiFePO4-based nano powders”. Hamelet S, Gibot P, Casas-Cabanas M, Bonnin D, Grey CP, Cabana J, Leriche JB, Rodriguez-Carvajal J, Courty M, Levasseur S, Carlach P, Van Thournout M, Tarascon JM, Masquelier C;, Journal of materials chemistry 19, 3979 (2009). http://doi.org/10.1039/b901491h
Abstract: The thermal behavior under air of LiFePO(4)-based powders was investigated through the combination of several techniques such as temperature-controlled X-ray diffraction, thermogravimetric analysis and Mossbauer and NMR spectroscopies. The reactivity with air at moderate temperatures depends on the particle size and leads to progressive displacement of Fe from the core structure yielding nano-size Fe(2)O(3) and highly defective, oxidized Li(x)Fe(y)PO(4) compositions whose unit-cell volume decreases dramatically when the temperature is raised between 400 and 600 K. The novel LiFePO(4)-like compositions display new electrochemical reactivity when used as positive electrodes in Li batteries. Several redox phenomena between 3.4 V and 2.7 V vs. Li were discovered and followed by in-situ X-ray diffraction, which revealed two distinct solid solution domains associated with highly anisotropic variations of the unit-cell constants.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 93
DOI: 10.1039/b901491h
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“An electron and X-ray diffraction investigation of Ni1+xTe2 and Ni1+xSe2CdI2/NiAs type solid solution phases”. Norén L, Ting V, Withers RL, Van Tendeloo G, Journal of solid state chemistry 161, 266 (2001). http://doi.org/10.1006/jssc.2001.9309
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 14
DOI: 10.1006/jssc.2001.9309
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“Electron microscopic and X-ray structural analysis of the layered crystals TaReSe4: structure, defect structure, and microstructure, including rotation twins”. Volkov VV, van Landuyt J, Amelinckx S, Pervov VS, Makhonina EV, Journal of solid state chemistry 135, 235 (1998). http://doi.org/10.1006/jssc.1997.7621
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 3
DOI: 10.1006/jssc.1997.7621
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“Electron microscopy of a family of hexagonal perovskites: one-dimensional structures related to Sr4Ni3O9”. Huvé, M, Renard C, Abraham F, Van Tendeloo G, Amelinckx S, Journal of solid state chemistry 135, 1 (1998). http://doi.org/10.1006/jssc.1997.7522
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 30
DOI: 10.1006/jssc.1997.7522
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“Electron microscopy of carbon nanotubes and related structures”. Bernaerts D, Amelinckx S, Van Tendeloo G, van Landuyt J, The journal of physics and chemistry of solids 58, 1807 (1997). http://doi.org/10.1016/S0022-3697(98)80003-6
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.059
Times cited: 12
DOI: 10.1016/S0022-3697(98)80003-6
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“Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components”. Alaria J, Borisov P, Dyer MS, Manning TD, Lepadatu S, Cain MG, Mishina ED, Sherstyuk NE, Ilyin NA, Hadermann J, Lederman D, Claridge JB, Rosseinsky MJ;, Chemical science 5, 1599 (2014). http://doi.org/10.1039/c3sc53248h
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 8.668
Times cited: 24
DOI: 10.1039/c3sc53248h
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“Enhanced high-temperature electronic transport properties in nanostructured epitaxial thin films of the Lan+1NinO3n+1 Ruddlesden-Popper series (n = 1, 2, 3, ∞)”. Burriel M, Garcia G, Rossell MD, Figueras A, Van Tendeloo G, Santiso J, Chemistry of materials 19, 4056 (2007). http://doi.org/10.1021/cm070804e
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 22
DOI: 10.1021/cm070804e
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“Enhancing total conductivity of La2NiO4+\delta epitaxial thin films by reducing thickness”. Burriel M, Santiso J, Rossell MD, Van Tendeloo G, Figueras A, Garcia G, The journal of physical chemistry: C : nanomaterials and interfaces 112, 10982 (2008). http://doi.org/10.1021/jp7101622
Abstract: High quality epitaxial c axis oriented La2NiO4+ä thin films have been prepared by the pulsed injection metal organic chemical vapor deposition technique on different substrates. High-resolution electron microscopy/transmission electron microscopy has been used to confirm the high crystalline quality of the deposited films. The c-parameter evolution has been studied by XRD as a function of time and gas atmosphere. The high temperature transport properties along the basal a−b plane of epitaxial La2NiO4+ä films have been measured, and the total conductivity of the layers has been found to increase as the thickness is reduced. Layers of 50 nm and thinner have shown a maximum conductivity larger than that measured for single-crystals, in particular, the 33 nm thick films with a conductivity of 475 S/cm in oxygen correspond to the highest value measured to date for this material.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 35
DOI: 10.1021/jp7101622
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“Establishing uniform acceptance in force biased Monte Carlo simulations”. Neyts EC, Thijsse BJ, Mees MJ, Bal KM, Pourtois G, Journal of chemical theory and computation 8, 1865 (2012). http://doi.org/10.1021/ct2008268
Abstract: Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 5.245
Times cited: 20
DOI: 10.1021/ct2008268
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“Evaluation of time-of-flight secondary ion mass spectrometry for metal contamination monitoring on wafer surfaces”. de Witte H, de Gendt S, Douglas M, Conard T, Kenis K, Mertens PW, Vandervorst W, Gijbels R, Journal of the electrochemical society 147, 13 (2000). http://doi.org/10.1149/1.1393457
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.259
Times cited: 14
DOI: 10.1149/1.1393457
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