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A Combined Periodic Density Functional and Incremental Wave-Function-Based Approach for the Dipersion-Accounting Time-Resolved Dynamics of 4He Nanodroplets on Surfaces: 4He/Graphene

AutorLara Castells, María Pilar de ; Stoll, H.; Civalleri, B.; Causà, M.; Voloshina, E.; Mitrushchenkov, Alexander O. ; Pi, Martí
Fecha de publicación10-oct-2014
CitaciónHeSSSMe (2014)
ResumenA general strategy to calculate accurate He-surface interaction potentials is proposed [1]. It extends the dispersionless density functional (dlDF) approach by Pernal et al. [2] to adsorbatesurface interactions by including periodic boundary conditions [1b]. A scheme to parametrize the dispersion interaction is introducced by calculating two- and three-body dispersion terms at CCSD(T) level via the method of increments [3]. The performance of the composite approach is tested on the low-lying selective adsorption states of 4He/graphene [5]. Second, its capability to describe dispersionless correlation effects realistically is used to extract dispersion effects in time-dependent density functional simulations on the collision of 4He droplets with graphene [1b]. Dispersion effects play a key role in the fast spreading of the 4He nanodroplet [1b,6], the evaporation-like process of helium atoms, and the formation of solid-like helium structures. These characteristics are expected to be quite general and highly relevant to explain experimental measurements with the newly developed helium droplet mediated deposition technique [7].
DescripciónHelium-mediated Synthesis, Soft-landing and Spectroscopy of Metal Nanoparticles on Surfaces,CSIC, Madrid, Spain, October 10-11, 2014
URIhttp://hdl.handle.net/10261/114357
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