Path-integral molecular dynamics simulations of BeO embedded in helium clusters; Formation of the stable HeBeO complex

Motegi, Haruki*; Kakizaki, Akira*; Takayanagi, Toshiyuki*; Taketsugu, Yuriko*; Taketsugu, Tetsuya*; Shiga, Motoyuki

Path-integral molecular dynamics simulations have been performed to understand the quantum helium solvation structures in the He $_{it n}$ BeO 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.

Language	:	English
Journal	:	Chemical Physics
Volume	:	354
Number	:	1-3
Pages	:	p.38 - 43
Publication Year/Month	:	2008/12
Meeting title	:
Held date	:
Location (city)	:
Location (country)	:
Patent information	:
PDF	:
Paper URL	:	https://doi.org/10.1016/j.chemphys.2008.09.001
DOI for research data	:
Keywords	:	no keyword
Research Facility	:
Press Release	:
Article of JAEA R&D Review	:
Cooperating Institute	:

Accesses	:	- Accesses
Web of Science® Times Cited Count	:	Times Cited Count： If you would like to get the latest times cited, please access the Web of Science®. http://www.webofknowledge.com/wos
InCites™	:	Percentile:39.25 Category:Chemistry, Physical
Altmetrics	:

Registration No. : AA20080464
JAEA Abstracts No. : 37000135
Paper Submission No. : 5101

[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.