Electronic-Structure Calculations for C 60 -f.c.c. (Rb)

Autor:	B. Szpunar
Rok vydání:	1992
Předmět:	Materials science Condensed matter physics General Physics and Astronomy Charge density chemistry.chemical_element Electronic structure Hückel method Molecular physics Rubidium Bond length Tight binding chemistry Crystal field theory Interstitial defect
Zdroj:	Europhysics Letters (EPL). 18:445-449
ISSN:	1286-4854 0295-5075
DOI:	10.1209/0295-5075/18/5/012
Popis:	Electronic-structure calculations have been performed for C60-f.c.c., C60Rb-f.c.c. using the linear muffin-tin orbital (LMTO) methods in the tight-binding (TB) representation. The effect of crystal field splitting at the Γ-point as well as the influence of rubidium impurities positioned in octahedral interstitial sites and inside C60 molecule has been examined using the simple Huckel tight-binding method and compared with TB-LMTO-ASA calculations.
Databáze:	OpenAIRE
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