Evaldas E Tornau

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The model for ordering of triangular-shaped molecules with strongly interacting vertices is proposed and solved by the Monte Carlo method. The model accounts for three main intermolecular interactions and three states (two main orientations and a vacancy state) of a molecule on triangular lattice, the situation which is encountered in self-assembly of TMA(More)
Using Monte Carlo calculations we analyze the order and the universality class of phase transitions into a low-density (honeycomb) phase of a triangular antiferromagnetic three-state Bell-Lavis model. The results are obtained in a whole interval of chemical potential μ corresponding to the honeycomb phase. Our results demonstrate that the phase transitions(More)
The model of melamine molecules ordering into planar honeycomb and closed packed phases is proposed. To account for the "side-to-side" melamine-melamine molecular interactions, we use the version of the antiferromagnetic Blume-Capel model with some exclusions. The model is solved by Monte Carlo calculations on a triangular lattice, a slightly rescaled(More)
The high power conversion efficiency of the hybrid CH3NH3PbX3 (where X = I, Br, Cl) solar cells is believed to be tightly related to the dynamics and arrangement of the methylammonium cations. In this Letter, we propose a statistical phase transition model which accurately describes the ordering of the CH3NH3+ cations and the whole phase transition sequence(More)
The statistical three-state model is proposed to describe the ordering of triangular TMA molecules into flower phases. The model is solved on a rescaled triangular lattice, assuming following intermolecular interactions: exclusion of any molecules on nearest neighbor sites, triangular trio H-bonding interactions for molecules of the same orientation on(More)
A model of subphtalocyanine molecules ordering on Ag(111) is proposed. We have demonstrated that the driving force of the ordering into honeycomb and hexagonal close packed patterns is a balance of intermolecular and subphtalocyanine-Ag interactions which can be generally expressed by a potential with infinite exclusion in a sufficiently large number of(More)
Using Monte Carlo simulation, we analyze phase transitions of two antiferromagnetic (AFM) triangular Blume-Capel (BC) models with AFM interactions between third-nearest neighbors. One model has hard-core exclusions between the nearest-neighbor (1NN) particles (3NN1 model) and the other has them between the nearest-neighbor and next-nearest-neighbor(More)
We propose a combined experimental and numerical study to describe an order-disorder structural phase transition in perovskite-based [(CH3)2NH2][M(HCOO)3] (M = Zn(2+), Mn(2+), Fe(2+), Co(2+) and Ni(2+)) dense metal-organic frameworks (MOFs). The three-fold degenerate orientation of the molecular (CH3)2NH2(+) (DMA(+)) cation implies a selection of the(More)
The 4-state model of anthraquinone molecules ordering in a pin-wheel large-pore honeycomb phase on Cu(111) is proposed and solved by Monte Carlo simulation. The model is defined on a rescaled triangular lattice with the lattice constant a being equal to intermolecular distance in the honeycomb phase. The pin-wheel triangle formations are obtained taking(More)
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