Electronic structure of Sc C[sub 60]. An ab initio theoretical study

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

DOI:https://doi.org/10.1021/j100083a002· OSTI ID:6975445

Guo, T; Odom, G K; Scuseria, G E ^[1]

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1. Rice Univ., Houston, TX (United States)

We have studied the electronic structure of Sc C[sub 60] at the self-consistent-field Hartree-Fock (SCF-HF) level of theory employing a double-zeta (DZ) basis set. Binding energies have also been calculated employing a hybrid of HF and density functional theory (herein denoted as HF-BLYP). Several electronic states in C[sub 50] and C[sub 30] symmetry were considered. A double-minimum configuration is found for the open-shell [sup 4]A[sub 2] electronic ground state in C[sub 50] symmetry. The lowest energy minimum has Sc located 1.175 [angstrom] away from the center of the cage, approaching a C[sub 60] pentagon along a C[sub 5] axis. Bonding between the Sc atom and the cage occurs by donation of the 4s electrons to the lowest unoccupied orbital of C[sub 60] and by 3d electron interaction with the antibonding orbital associated with the five double bonds radiating from the pentagon closest to Sc ([approximately] 2.5 [angstrom]). The other local minimum has Sc located at the center of the cage and is predicted to be 1.2 eV higher in energy at the highest level of theory employed in this work (DZ/HF-BLYP). The energy barrier for moving Sc from the center of the cage to the lowest energy position is predicted to be 0.1 eV at the same level of theory. 33 refs., 2 figs., 2 tabs.

• OSTI ID: 6975445
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 98:32; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ORGANOMETALLIC COMPOUNDS
BINDING ENERGY
ELECTRONIC STRUCTURE
SCANDIUM COMPLEXES
CHEMICAL BONDS
COMPILED DATA
FULLERENES
HARTREE-FOCK METHOD
JAHN-TELLER EFFECT
SUPERCONDUCTORS
CALCULATION METHODS
CARBON
COMPLEXES
DATA
ELEMENTS
ENERGY
INFORMATION
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
TRANSITION ELEMENT COMPLEXES
360607* - Other Materials- Superconducting Properties- (1992-)
400201 - Chemical & Physicochemical Properties
990200 - Mathematics & Computers