The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field

Autor:	Timur Osipov, Hui Xiong, Thomas J. A. Wolf, Nora Berrah, Markus Gühr, Françoise Remacle, Li Fang, Benoît Mignolet, Emily Sistrunk
Jazyk:	angličtina
Rok vydání:	2017
Předmět:	History Fullerene Materials science Science 02 engineering and technology 01 natural sciences Molecular physics Article Education law.invention law Ionization 0103 physical sciences Atom Endohedral fullerene Physics::Atomic and Molecular Clusters ddc:530 Molecular orbital 010306 general physics Multidisciplinary Institut für Physik und Astronomie Time-dependent density functional theory 021001 nanoscience & nanotechnology Laser Computer Science Applications Femtosecond Medicine Density functional theory Atomic physics 0210 nano-technology
Zdroj:	Scientific Reports, Vol 7, Iss 1, Pp 1-8 (2017) Scientific Reports
ISSN:	2045-2322
Popis:	The interaction of gas phase endohedral fullerene Ho3N@C80 with intense (0.1–5 × 1014 W/cm2), short (30 fs), 800 nm laser pulses was investigated. The power law dependence of Ho3N@C80q+, q = 1–2, was found to be different from that of C60. Time-dependent density functional theory computations revealed different light-induced ionization mechanisms. Unlike in C60, in doped fullerenes, the breaking of the cage spherical symmetry makes super atomic molecular orbital (SAMO) states optically active. Theoretical calculations suggest that the fast ionization of the SAMO states in Ho3N@C80 is responsible for the n = 3 power law for singly charged parent molecules at intensities lower than 1.2 × 1014 W/cm2.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d0914b591b0fd014d8f0a52cba98626 https://doaj.org/article/25260089c5214c788c7b21704af33d0c Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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