Bonding of endohedral atoms in small carbon fullerenes

Journal Article · Thu Aug 11 00:00:00 EDT 1994 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100083a010· OSTI ID:6975451

Jackson, K ^[1]; Kaxiras, E ^[2]; Pederson, M R ^[3]

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1. Central Michigan Univ., Mt. Pleasant, MI (United States)
2. Harvard Univ., Cambridge, MA (United States)
3. Naval Research Lab., Washington, DC (United States)

We present a simple model for understanding the bonding of endohedral atoms in small fullerene cages, based on their approximate spherical shape. Previous work has shown that the one-electron wave functions of a fullerene cage can be assigned angular momentum quantum numbers which describe their overall angular character. These quantum numbers form the basis for approximate selection rules which govern the bonding with endohedral atoms. With this model we successfully address the very different bonding of various tetravalent elements in C[sub 28] and the remarkably strong bonding of U in this small fullerene. We also make several specific predictions regarding the stability of other endohedral complexes. 24 refs., 4 figs., 2 tabs.

• OSTI ID: 6975451
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 98:32; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360607* -- Other Materials-- Superconducting Properties-- (1992-)
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400201 -- Chemical & Physicochemical Properties
400702 -- Radiochemistry & Nuclear Chemistry-- Properties of Radioactive Materials
661100 -- Classical & Quantum Mechanics-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACTINIDE COMPLEXES
CARBON
CHEMICAL BONDS
COMPILED DATA
COMPLEXES
DATA
ELEMENTS
FULLERENES
FUNCTIONS
INFORMATION
MECHANICS
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANOMETALLIC COMPOUNDS
QUANTUM MECHANICS
QUANTUM NUMBERS
STABILITY
SUPERCONDUCTORS
URANIUM COMPLEXES
WAVE FUNCTIONS