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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Theoretical study of Rb2 in He(N): potential energy surface and Monte Carlo simulations
Grégroire Guillon1, Alexandre Zanchet, Markku Leino
1Institut de Physique de Rennes, UMR 6251, CNRS & Université de Rennes I, F-35042 Rennes, France.
Abstract:
An analytical potential energy surface for a rigid Rb₂ in the ³Σ(u)⁺ state interacting with one helium atom based on accurate ab initio computations is proposed. This 2-dimensional potential is used, together with the pair approximation approach, to investigate Rb₂ attached to small helium clusters He(N) with N = 1-6, 12, and 20 by means of quantum Monte Carlo studies. The limit of large clusters is approximated by a flat helium surface. The relative orientation of the dialkali axis and the helium surface is found to be parallel. Dynamical investigations of the pendular and of the in-plane rotation of the rigid Rb₂ molecule on the surface are presented.
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