✦ LIBER ✦

Structure and electronic state of C−60

✍ Scribed by Kazuyoshi Tanaka; Mayumi Okada; Kenji Okahara; Tokio Yamabe

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 236 KB
Volume: 193
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85690-c

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The electronic structure of Ca@C60

✍ L.S. Wang; J.M. Alford; Y. Chai; M. Diener; J. Zhang; S.M. McClure; T. Guo; G.E. 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 582 KB

The electronic structure of Ca@Cso in the gas phase was probed by ultraviolet photoelectron spectroscopy (UPS) ofCa@CG. The electron affinity of Ca@C, was found to be 3.0 eV. The spectrum suggests that Ca donates its two 4s electrons to the Cm t,. LUMO. Ab initio self-consistent field Hartree-Fock c

Electronic structure and bonding in icos

Electronic structure and bonding in icosahedral C60

✍ R.C. Haddon; L.E. Brus; Krishnan Raghavachari 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 744 KB

The Hiickel molecular orbital theory for non-planar conjugated organic molecules has been applied to study the electronic structure and properties of the proposed icosabedral geometry of C,. The results support the suggestion that C, may be the first example of a spherical aromatic molecule. The mol

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

Electronic structure of pure and K-doped

Electronic structure of pure and K-doped C60 clusters

✍ J. Guo; D.E. Ellis; D.J. Lam 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 446 KB

The electronic structure of a CeO cluster, the soccer ball-shaped structure determined from the recent X-ray study by Hawkins et al., and of its endohedral complex KCGo were calculated using the self-consistent-field discrete variational (DV) method in the local density theoretical framework. The ca

Analysis of occupied and empty electroni

Analysis of occupied and empty electronic states of C60

✍ José Luís Martins; N. Troullier; J.H. Weaver 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 410 KB

We calculated the electronic structure of solid Cd0 using a first principles pseudopotential local-density method. We present an analysis of the theoretical results and compare them to experimental photoemission and inverse photoemission spectra of solid Cbo-The agreement between theory and experime

Semiempirical vibrational and electronic

Semiempirical vibrational and electronic structures of C60 and C70

✍ James J. P. Stewart; Michael B. Coolidge 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 498 KB

The electronic and vibrational structures of C,, and C,,, have been calculated at the PM3 semiempirical level. C, has a partially delocalized structure, while C,, has both a localized set and a delocalized set of MOs. As with AM1 and MNDO, PM3 predicts the heat of formation of C,, to be greater than