✦ LIBER ✦

Electronic structures of C70 crystalline phases

✍ Scribed by Kaoru Ohno; Jing-Zhi Yu; Yutaka Maruyama; Yoshiyuki Kawazoe; Takashi Takahashi

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 478 KB
Volume: 255
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00389-2

No coin nor oath required. For personal study only.

✦ Synopsis

By means of an all-electron mixed basis approach, band structures of the C70 crystalline phases are calculated for the first time for fcc, hcp (c/a = 1.633) and also sc structures with at most four molecules inside a unit cell. The resulting densities of states are compared with our photoemission and inverse photoemission data of C7o powder study and the best agreement between the experiment and the present theory is found for the hcp symmetry.

📜 SIMILAR VOLUMES

Electronic structure of C−70

✍ Kazuyoshi Tanaka; Mayumi Okada; Kenji Okahara; Tokio Yamabe 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 330 KB

Energetically optimized structure of Cg has been obtained by means of the semi-empirical (MIND0/3) MO calculation. A C, molecule has the same symmetry (DSh) as CT0 but with a slightly deformed geometry. The charge and the spin distribution shows a definite difference from that of C,g,. Such feature

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

Structural and electronic properties of

Structural and electronic properties of C70

✍ Wanda Andreoni; François Gygi; Michele Parrinello 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 313 KB

Using the Car-Parrinello method based on the local density approximation of density functional theory, we have investigated the structural and electronic properties of the CT0 fullerene cluster in the prolate spheroidal structure of symmetry Dss. The Go structure has been fully relaxed and an intere

Theoretical studies on the structures an

Theoretical studies on the structures and electronic spectra of C70CH2

✍ Qiwen Teng; Xuezhuang Zhao; Zun-Sheng Cai; Au Chin Tang 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 174 KB 👁 2 views

Intermediate neglect of differential overlap INDO calculations were used to study the structure of C CH . It was found that the CH group is mainly added to the C ᎏC 70 2 2 I II Ž . C represents the first kind of carbon atom and so on or the C ᎏC bond in C and I III III 70 a cyclopropane feature with

Electronic spectra of the C70 molecule a

Electronic spectra of the C70 molecule and C70+, C70− ions in neon matrices

✍ Jan Fulara; Michael Jakobi; John P. Maier 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 585 KB

Electronic excitation of C70 in the gas

Electronic excitation of C70 in the gas phase by electron energy loss spectroscopy

✍ R. Abouaf; J. Pommier; A. Asal 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 433 KB

Electron energy loss spectroscopy of the C70 molecule in the gas phase, with angular analysis, has been investigated in the intermediate energy range (from excitation thresholds up to 80 eV above threshold). The occurrence of a 'plasmon like' process, different from the one-electron dipole-allowed e