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First Principles Simulations of 4He Nanodroplets at Impact with Surfaces: 4He/Graphene

AuthorsLara Castells, María Pilar de
Issue Date23-Oct-2014
CitationCOST CODECS (2014)
AbstractThe ultra-low temperature helium droplet mediated synthesis and deposition technique of metal nanoparticles (NPs) on solid surfaces, originally developed by Vilsesov's group [1], has attracted much interest over the last two years [2-5]. This is due to both the exciting fundamental physics revealed via the technique, including earlier traces of quantum vorticity in superfluid4He droplets [1], and the resulting potential applications in nanoscience and nanotechnology [3]. Direct experimental evidences of quantum vorticity droplets have been just reported through X-ray diffraction images of doped 4He droplets [6]. It can be exploited to induce the formation of ultrathin wires of metal NPs [1,5] whereas the experimental set-up can be tailored to form metal core-shell morphologies [3] and to produce NPs films also beyond the submonolayer regime [4]. Besides finite-temperature surface effects, the mobility of the deposited Nps and aggregation are expected to be mostly determined by the spreading of the helium droplet at impact with the solid surface. In its turn, the spreading dynamics is much influenced by quantum effects [7] and the specific He-surface interaction so that its accurate description is necessary. I will talk about a simple and accurate (composite) approach to deal with the He-surface interaction problem [8,9]. It extends dispersionless density functional theory [10] by including periodic conditions with an incremental approach at CCSD(T) level of theory [8,9]. As an application, I will show the dispersionless and dispersion-accounting TDDFT simulations of 4He nanodroplets at impact with a single graphene sheet [9].
DescriptionAdvances in Computational Spectroscopy, University in Banská Bystrica, Bratislava, Slovak Republic, 23-27, 2014. http://sparc.fpv.umb.sk/CODECS2014/
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
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