✦ LIBER ✦

A MNDO study of the electronic band structure of polyethylene

✍ Scribed by Michael J.S. Dewar; Yukio Yamaguchi; Sung Ho Suck

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 232 KB
Volume: 50
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80176-0

No coin nor oath required. For personal study only.

✦ Synopsis

The electronic band structure of polyctl~ylcnc II.I\ been c.llcul.ltccl u\m:* the ti::ht-bmtim, 11 LCAO hI0 n~~~lro\llI1:1~1011 togcthcr with J rcccntly dcvclopcd SW hfO proccduw (AINDO). 'rlw ~akulatcrl band struc,turc .lgrccs mucl~ better wtll .I recent itb initlo dculation than tbosc from prwiouc scmwmp~r~cal rnctilotl\ .md the numcrid result\ arc m bcttcr ,qxmerit !rith cxpcrimcnt th,m tile nb uutio ones.

📜 SIMILAR VOLUMES

Study of the electronic energy band stru

Study of the electronic energy band structure of polyethylene using MINDO/3

✍ Michael J.S. Dewar; Sung Ho Suck; Paul K. Weiner 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 239 KB

Non-empirical and mndo study of the geom

Non-empirical and mndo study of the geometry and electronic structure of H2XO radicals

✍ Vincenzo Barone; Pier Luigi Cristinziano; Francesco Lelj; Annalisa Pastore; Nino 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 411 KB

All-electrons band structure of polyethy

All-electrons band structure of polyethylene in the nearest cell approximation

✍ J.-M. André; G. Leroy 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 277 KB

The Electronic Band Structure of Si/SiO2

The Electronic Band Structure of Si/SiO2 Superlattices: A First-Principles Study

✍ M. P. J. Punkkinen; T. Korhonen; K. Kokko; I. J. Väyrynen 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 122 KB 👁 2 views

The mechanism of the visible luminescence in Si nanostructures is a matter of great interest. Lockwood et al. presented strong experimental evidence for the light emission due to quantum confinement in amorphous Si/SiO 2 superlattices in which silicon layers form two-dimensional quantum wells . Both

Electronic Band Structure Study of A2Mo9

Electronic Band Structure Study of A2Mo9S11 (A=K, Rb) and K1.8Mo9S11

✍ H.-J. Koo; M.-H. Whangbo; S. Picard; S. Jobic; M. Potel; P. Gougeon 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 179 KB

are metallic and exhibit resistivity anomalies below &115 and &80 K, respectively. The origin of these anomalies is explained in terms of their Fermi surfaces. Our study indicates that the resistivity anomalies of these compounds are caused by the partial nesting of their two-dimensional Fermi surfa

Electronic band structure of ferroelectr

Electronic band structure of ferroelectric HCI

✍ A. Blumen; C. Merkel 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 241 KB

We report the ab-imtio electronic band structure of infinite HCI chains, evaluated using the BIUNICH-CHAIN programme and compare the results to calculations on HF chains obtained by us and by other authors.