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Motegi, Haruki*; Kakizaki, Akira*; Takayanagi, Toshiyuki*; Taketsugu, Yuriko*; Taketsugu, Tetsuya*; Shiga, Motoyuki
Chemical Physics, 354(1-3), p.38 - 43, 2008/12
Times Cited Count:12 Percentile:39.14(Chemistry, Physical)Path-integral molecular dynamics simulations have been performed to understand the quantum helium solvation structures in the HeBeO cluster. Our simulations show that one helium atom is strongly bound to BeO to form HeBeO and that the first solvation shell around the HeBeO complex includes roughly 12-14 helium atoms. The present simulations implies that the HeBeO complex could be experimentally detected in large helium clusters using the HENDI technique.