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RESEARCH PRODUCT
Quantum effects and orientational ordering in adsorbed layers of linear molecules
Peter NielabaD. MarxSurajit Senguptasubject
Phase transitionChemistryGeneral Chemical EngineeringQuantum mechanicsMonte Carlo methodLinear molecular geometryRotational spectroscopyPhysics::Chemical PhysicsQuantum Hall effectDiatomic moleculeQuantumQuantum fluctuationdescription
We study the influence of quantum fluctuations on the herringbone transition in adsorbed complete √3-mono-layers of diatomic molecules. Using Path-Integral Monte Carlo simulations for rotations, we can quantify the shift of the transition temperature for a highly realistic model to describe N2 on graphite. In addition, the zero-point motion of the librating molecules depresses the ground-state order parameter. We compare the benchmark data to quadratic Feynman-Hibbs effective potential simulations and to a quasiharmonic approximation. Using a simplified model for this transition, we study systematically quantum effects being relevant for lighter molecules. Depending on the rotator's rotational constant, we find re-entrant orientational quantum melting or even the suppression of orientational order.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1994-03-01 | Berichte der Bunsengesellschaft für physikalische Chemie |