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A hidden rule in metal sulfide fullerenes: A case study of Sc 2 S@C 88
Author(s) -
Yu ZiYi,
Lai Han,
Zhao WenJuan,
Wu Rui,
Liu XueSen,
Gan LiHua
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25416
Subject(s) - chemistry , sulfide , crystallography , metal , fullerene , chalcogen , structural isomer , stereochemistry , organic chemistry
To elucidate the structure of a compound is a necessary step for its practical applications. To study the structure and properties of metal sulfide fullerene Sc 2 S@C 88 detected by mass spectrometry, 11 194 isomers of C 88 and 33 isomers of Sc 2 S@C 88 were systematically examined by density functional theory calculations. The calculations show that the two lowest‐energy isomers are Sc 2 S@C 88 :81 738 (IPR‐35) and Sc 2 S@C 88 :81 735 (IPR‐32), followed by Sc 2 S@C 88 :81 729 (IPR‐26), Sc 2 S@C 88: 81 712 (IPR‐9), and Sc 2 S@C 88: 81 733 (IPR‐30). Structural analysis shows that the first two energetically favored isomers are bridged by the third and fifth energetically favored isomers, which can transfer into each other via direct Stone–Wales rotation. The calculations of temperature effect show that the first two favored isomers become dominant forms of Sc 2 S@C 88 with decreasing temperature and may coexist in the soot. This structural convertibility among favored isomers of Sc 2 S@C 88 suggest a hidden rule that birds of a feather flock together in metal sulfide fullerenes. This rule may decrease the range of candidate cages for the structural identification of a metal sulfide fullerene. IR spectra are simulated for helping the future experimental identification of Sc 2 S@C 88 .