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Indexed by:期刊论文

Date of Publication:2013-09-15

Journal:COMPUTATIONAL AND THEORETICAL CHEMISTRY

Included Journals:SCIE、Scopus

Volume:1020

Page Number:57-62

ISSN No.:2210-271X

Key Words:M@C-74; Relativistic DFT; Energy potential surface; Dynamic NMR; Raman

Abstract:The interaction between M (M = Ba, Sr) and C-74 (D-3h) was investigated by the relativistic DFT. With the representative patch of C-74 (D-3h), all the possible isomers, transition states, and energy barriers were studied. Optimized structures show that there are three equivalent isomers, with Ba or Sr located about 1.7 angstrom off-center. According to the minimum energy pathway, the possible movement trajectory of Ba or Sr in the C-74 (D-3h) cage was predicted. The energy barriers for Ba and Sr hopping from one stable site to another are 8.30 and 7.88 kcal mol(-1), respectively. According to the trajectory, the NMR spectra of M@C-74 (M = Ba, Sr) was predicted. When the Ba or Sr was encapsulated into the C-74 cage, the symmetry of M@C-74 (M = Ba, Sr) changes from D-3h to C-2v, and the blue shift of the Raman vibrational mode within 100-200 cm(-1) of M@C-74 was found. (C) 2013 Elsevier B.V. All rights reserved.