UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Electronic structure of sodalite: a computational study

Sokol, AA; Catlow, SRA; (1996) Electronic structure of sodalite: a computational study. Computer Modelling and New Technologies , 1 pp. 44-49. Green open access

[thumbnail of 4_electronic_structure_of_sodalite.pdf]
Preview
Text
4_electronic_structure_of_sodalite.pdf

Download (46kB) | Preview

Abstract

Quantum-chemical semi-empirical modified INDO and ab-initio Density-Functional techniques have been applied to study the electronic structure of natural sodalite. The emphasis has been made on the reproduction of the ground electronic state of the material. Density of electronic states and effective charges on the constituent ions have been obtained using both methods and compared.

Type: Article
Title: Electronic structure of sodalite: a computational study
Location: Latvia
Open access status: An open access version is available from UCL Discovery
Publisher version: http://www.tsi.lv/en/content/1996-volume-1-tti-jou...
Language: English
Additional information: This is the published version of record. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1472035
Downloads since deposit
86Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item