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Structural connectivity and formation mechanism of monometallic cluster fullerenes YCN@C n ( n = 68–84)
Author(s) -
Zhao WenJuan,
Cao AiHua,
Tian JianLei,
Gan LiHua
Publication year - 2018
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.25647
Subject(s) - fullerene , cluster (spacecraft) , enthalpy , excited state , standard enthalpy of formation , standard enthalpy change of formation , electronic structure , chemistry , density functional theory , chemical physics , computational chemistry , materials science , thermodynamics , atomic physics , physics , organic chemistry , computer science , programming language
Excited by the recently experimental reports of monometallic cluster fullerenes, we examined the electronic and geometrical properties of monometallic cluster fullerenes YCN@C n with size from C 68 to C 84 by density functional theory and statistical thermodynamic calculations. The calculations demonstrate that the thermodynamically favored isomers of YCN@C n are in good agreement with available experimental results. Morphology analysis shows that the lowest‐energy YCN@C n species are structurally connected by C 2 insertion/extrusion and Stone–Wales rotation, which can be promoted under high temperature; enthalpy–entropy interplay can change the relative abundances of low‐energy isomers significantly at high temperature. All the results suggest that there is a structural evolution among these metallic cluster fullerenes in discharge condition, and thus, can rationalize their structural diversity in the soot and partly disclose their formation mechanism. The geometrical structures, electronic properties of these endohedral fullerene were discussed in detail.