✦ LIBER ✦

On electronic states and bond lengths of the truncated icosahedral C60 molecule

✍ Scribed by Masa-aki Ozaki; Akira Taahashi

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 268 KB
Volume: 127
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80265-2

No coin nor oath required. For personal study only.

✦ Synopsis

The electronic states and the bond lengths of the truncated icosahedral C,, molecule have been calculated by the Htickel and Coulson-Golebiewski self-consistent Htickel methods. C,, has a stable closed shell with a rather big energy gap ( = 0.847 p) between the HOMO and the LUMO. We have obtained two kinds of bond lengths rt = 1.434 A and r, =1.403 A, which correspond to the edges of the regular pentagon and the edge of a hexagon not lying on a pentagon.

📜 SIMILAR VOLUMES

Electronic structure of the truncated-ic

Electronic structure of the truncated-icosahedral C60 cluster

✍ Sashi Satpathy 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 515 KB

The electronic structure of the truncated-icosahedral Cbo cluster ("footballene") is theoretically examined by performing a linear muffin-tin orbitals (LMTO) calculation.

On the geometrical structure and UV spec

On the geometrical structure and UV spectrum of the truncated icosahedral C60, molecule

✍ I. László; L. Udvardi 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 358 KB

The PPP CI molecular-orbital theory for three-dimensional systems has been applied to study the UV spectrum of the truncated icosahedral CeO molecule. We have found that only the one-electron transitions to T,, symmetry (4.2270,4.7498 and 6.5182 eV) have oscillator strengths different from zero. Usi

Electronic structures of the icosahedral

Electronic structures of the icosahedral C60H60 and C60F60 molecules

✍ Jerzy Cioslowski 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 411 KB

Electronic structures of the icosahedral C&H,,, hydrocarbon and its perfhroro analog, C6nF6,,, are examined at the HF/4-31G and HF/6-3 lG\*\* levels. The calculated C-C bond lengths are as large as 1.57 A in C63Hb0 and 1.63 A in CbDF60. The bond lengthening is attributed to the H-H and F-F steric in

AB initio studies on the thermodynamic s

AB initio studies on the thermodynamic stability of the icosahedral C60 molecule “buckminsterfullerene”

✍ Hans Peter Lüthi; Jan Almlöf 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 364 KB

Large scale Hartree-Fock calculations were performed to estimate the thermodynamic stability of the recently proposed spheroidal C,, molecule ("Buckminsterfullerene") relative to a sixty-atom single sheet of graphite. The molecular geometry as well as the ionization potential and electron affinity o

Alkali effects on the electronic states

Alkali effects on the electronic states of K3C60 and Rb3C60

✍ Katsumi Tanigaki; Mayumi Kosaka; Takahashi Manako; Yoshimi Kubo; Ichiro Hirosawa 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 550 KB

The electronic states in metallic alkali fullerides, K,C,, and Rb,C,, are studied in detail by cw-and pulsed-ESR. The ESR linewidth associated with conduction electrons varies substantially, depending sensitively on the alkali metals used. It is clearly revealed that the linewidth is homogeneous and

BaxC60 fullerides: π Electronic peculiar

BaxC60 fullerides: π Electronic peculiarities of the C60 molecule and their consequences for the solid state

✍ Michael C. Böhm; Joachim Schulte; Johannes Schütt; Thomas Schedel-Niedrig; Haral 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 780 KB

The electronic structure of Ba C fullerides was studied theoretically x 60 under special consideration of electronic effects in the C molecule. Band structure 60 Ž . data were derived by an intermediate neglect of differential overlap INDO crystal Ž . orbital CO approach. Different electronic config