Theoretical investigation of structural and thermodynamic properties of lanthanum carbides LaC{sub n} (n=2{endash}6)

Journal Article · Wed Jan 01 00:00:00 EST 1997 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.473031· OSTI ID:436412

Roszak, S ^[1]; Balasubramanian, K ^[1]

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1. Department of Chemistry and Biochemistry, Arizona State University, P.O. Box 871604, Tempe, Arizona 85287-1604 (United States)

Theoretical studies of monolanthanum carbides, LaC{sub n} for n=2{endash}6, are presented. The fan structures were found as ground states in most cases studied. The computed enthalpies of formation of LaC{sub n} and atomization energies of these species are close to the corresponding experimental data. The agreement is even closer when experimental Gibbs energy functions are corrected using theoretical ground state structures and partition functions. The La{endash}C bond is strongly ionic due to electronic charge transfer from lanthanum to carbon atoms. {copyright} {ital 1997 American Institute of Physics.}

• DOE Contract Number: FG02-86ER13558
• OSTI ID: 436412
• Journal Information: Journal of Chemical Physics, Vol. 106, Issue 1; Other Information: PBD: Jan 1997
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
LANTHANUM CARBIDES
THERMODYNAMICS
FORMATION FREE ENTHALPY
MOLECULAR STRUCTURE
LANTHANUM COMPOUNDS
THERMODYNAMIC PROPERTIES
GROUND STATES
PERTURBATION THEORY
ATOMIZATION
CHEMICAL BONDS
DISSOCIATION ENERGY
density functional theory