Abstract
The ground and excited state properties of small helium clusters, 4He N , containing nanoscale (∼3–10 Å) planar aromatic molecules have been studied with quantum Monte Carlo methods. Ground state structures and energies are obtained from importance-sampled, rigid-body diffusion Monte Carlo. Excited state energies due to helium vibrational motion are evaluated using the projection operator, imaginary time spectral evolution technique. We examine the adsorption of N helium atoms (N≤24) on a series of planar aromatic molecules (benzene, naphthalene, anthracene, tetracene, phthalocyanine). The first layer of helium atoms is well-localized on the molecule surface, and we find well-defined localized excitations due to in-plane vibrational motion of helium on the molecule surface. We discuss the implications of these confined excitations for the molecule spectroscopy.
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Huang, P., Whitley, H.D. & Whaley, K.B. Structure and Energetics of Helium Adsorption on Nanosurfaces. Journal of Low Temperature Physics 134, 263–268 (2004). https://doi.org/10.1023/B:JOLT.0000012565.54363.64
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DOI: https://doi.org/10.1023/B:JOLT.0000012565.54363.64