منابع مشابه
Jahn-Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study.
This paper investigates the Jahn-Teller effect in the icosahedral cation B(80)(+) and compares the descent in symmetry with that in C(60)(+). For both cations the icosahedral ground state is a (2)H(u) state, which exhibits a H ⊗ (g ⊕ 2h) Jahn-Teller instability. A detailed construction of the potential energy surface of B(80)(+) using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d)...
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The 0 60 "buckyball" I a prominent member of the recently discovered family of fullerene molecules, is an unusual system with exciting properties. This contribution summarizes the present state of theoretical understanding of the equilibrium structure of carbon clusters, in particular the fullerenes, the optical properties of individual fullerene molecules, superconductivity in the alkali-inter...
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The chlorination of singly and multiply charged C60 cations has been investigated with the selected-ion flow tube technique. Observations are reported for the reactions of C60 , C60 21 and C60 z31 with Cl2, CCl4, CDCl3, CH2Cl2 and CH3Cl at room temperature (295 6 2 K) in helium at a total pressure of 0.35 6 0.02 Torr. C60 z1 and C60 21 were observed not to chlorinate, or react in any other way,...
متن کاملJahn – Teller instability in cationic boron and carbon buckyballs B 80 + and C 60 + : a comparative study † Jules
using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d), PBE/TZP and PBE/6-31G(d) shows that, contrary to C60 , which prefers D5d symmetry, the ground state of B80 + adopts S6 point group symmetry. A D3d structure is identified as a saddle point among the S6 minima of B80 . The distortion of D3d to S6 in B80 + is attributed to a superposition of Jahn–Teller and pseudo-Jahn–Teller eff...
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ژورنال
عنوان ژورنال: Materials Today
سال: 2009
ISSN: 1369-7021
DOI: 10.1016/s1369-7021(09)70027-6