NDLI: Structural and optical properties of the M@C$_{59}$X cages (X=N, B and M=Li, Na)

Content Provider	Springer Nature Link
Author	YAGHOBI, MOJTABA ADABINEZHAD, ALIREZA
Copyright Year	2015
Abstract	Using B3LYP/6-31G* density functional level of theory, the structural and optical properties of the C$_{60}$ and M@C$_{59}$X cages have been investigated. Results indicate that the charge on C atoms and band gap of C$_{60}$ cage are changed dramatically with the substitution of one B or N atom at one of the C sites and the Li and Na atom encapsulations in the C$_{60}$ cage. The Mulliken analyses show that the charge is transferred completely between the alkali atoms and the C$_{59}$X cage. The substitutional and encapsulation doping (SED) reduce the optical gaps of the C$_{60}$ cage. Also, the oscillator strengths of the absorption peaks are dependent on dopant types.
Starting Page	109
Ending Page	116
Page Count	8
File Format	PDF
ISSN	03044289
Journal	Pramana
Volume Number	86
Issue Number	1
e-ISSN	09737111
Language	English
Publisher	Springer India
Publisher Date	2015-08-26
Publisher Place	New Delhi
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ab initio doping cage absorption electronic structure Physics Astronomy, Observations and Techniques Astrophysics and Astroparticles
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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Structural and optical properties of the M@C$_{59}$X cages (X=N, B and M=Li, Na)