TITLE

Theoretical study of lithium intercalated graphite

AUTHOR(S)
Boehm, Randall C.; Banerjee, Ajit
PUB. DATE
January 1992
SOURCE
Journal of Chemical Physics;1/15/1992, Vol. 96 Issue 2, p1150
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We have performed a series of calculations on small models (number of atoms ranging from 10 to 34) of graphite and lithium intercalated graphite (LIG) at the UHF level with a minimal basis set for the valence electrons and an effective core potential for the core electrons (CEP-4G), where the basis and the CEP is optimal for free atoms. We have shown that small model hosts, such as C10 (Bernal i.e., AB) and C12 (primitive hexagonal, i.e., AA), enable us to make several predictions regarding LIG. Firstly, lithium looses its valence electron upon entering either type of host lattice and eventually falls into a body-centered position in an AA host lattice. Secondly, lithium strongly destabilizes the AB lattice, while it strongly stabilizes the AA lattice. Thirdly, the barrier for site hopping in the limit of infinite dilution (Ea) can be estimated along with a related quantity which we call the hilltop energy (see text). Further, we have shown that by building up to host models no larger than C32 (AA) we can make a better estimate of Ea (0.72 eV), determine that the dynamics of Li (within any two-dimensional solvated sheet) is largely determined by ionic interactions with screening from adjacent carbon layers effecting an approximately 20% reduction of naked two-dimensional Li Coulombic forces, and give a reasonable indication of how much energy is liberated as Li is moved from infinity to a vacant site in unsaturated LIG (1.1±0.7 eV).
ACCESSION #
7632544

 

Related Articles

  • Freezing in krypton monolayers adsorbed on graphite. Sokolowski, Stefan; Steele, William A. // Journal of Chemical Physics;4/1/1985, Vol. 82 Issue 7, p3413 

    The freezing of submonolayer krypton adsorbed on graphite is examined within the framework of recently proposed analysis of the nonlinear integral equation that relates the densities of the coexisting nonuniform surface liquid and solid phases. Density changes for freezing of the two-dimensional...

  • Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model. Small, David W.; Head-Gordon, Martin // Journal of Chemical Physics;2/28/2009, Vol. 130 Issue 8, pN.PAG 

    For a given number of electrons, total spin, and matching spin z-component, we construct a set that spans the many-electron spin subspace associated with these spin values. Each vector in the set is tensorially related to spin-pure vectors of six electrons or less. We show that in the limit of...

  • polygen.  // Taber's Cyclopedic Medical Dictionary;2005, p1725 

    A definition of the term "polygen" is presented. Polygen is understood as an element that has more than one valency and that can form more than one series of compounds. It causes the formation of two or more specific antibodies.

  • Spherical natural graphite coated by a thick layer of carbonaceous mesophase for use as an anode material in lithium ion batteries. Chuanyun Wan; Hui Li; Mingchang Wu; Chongjun Zhao // Journal of Applied Electrochemistry;Jul2009, Vol. 39 Issue 7, p1081 

    A method for coating a thick layer of carbonaceous mesophase was developed to treat spherical natural graphite (SNG) for use as anodes in lithium ion batteries. The carbonaceous mesophase layer was fabricated by heat treatment of a mixture of SNG and coal tar pitch. The thickness of the...

  • Radiological inventory of irradiated graphite samples. Fréchou, C.; Degros, J.-P. // Journal of Radioanalytical & Nuclear Chemistry;Sep2007, Vol. 273 Issue 3, p677 

    In France, graphite is present as reflector, moderator or structural element in 9 gas cooled reactors which are now in the decommissioning phase The storage, whose characteristics have to be determined, dedicated to irradiated graphite is planned in France for 2010. Consequently, the...

  • Geminal interactions in ClZ(CH3)2X molecules (Z = C, Si, Ge) according to ab initio calculations. Feshin, V. P.; Feshina, E. V.; Zhizhina, L. I. // Russian Journal of General Chemistry;Feb2006, Vol. 76 Issue 2, p216 

    The structure and electronic parameters of ClZ(CH3)2X molecules (Z = C, Si, Ge, X = CH3, OCH3) were calculated by the RHF/6–31G( d) and RHF/6–311G( d,p) methods with full geometry optimization; calculations of ClZ(CH3)2OCH3 molecules were also performed by the RHF/6–31G( d)...

  • Distortion of Mn3+F6 octahedra and Mn-F bond valence model parameters in inorganic crystals. Urusov, V. // Doklady Physical Chemistry;Jun2006, Vol. 408 Issue 2, p169 

    The article reports on the trends in the distortion of inorganic crystal structures contained in a database and compare them with similar data on the Mn3+O6 octahedra. According to the distortion theorem, the mean bond length is increased with any distortion of a coordination polyhedron. The...

  • An ab initio study of atomic interactions in monosubstituted benzenes. Feshin, V.; Feshina, E. // Russian Journal of General Chemistry;Nov2006, Vol. 76 Issue 11, p1769 

    Molecules of monosubstituted benzenes XC6H5 (X = F, Cl, Br, OH, NH2, CH3, CH2CH3) were studied by the RHF/6-311G( d) method with full geometry optimization. Analysis of the molecular orbitals and contributions made to them by atomic orbitals, and also of the populations of the valence p orbitals...

  • Nonbonding Oxygen Holes and Spinless Scenario of Magnetic Response in Doped Cuprates. Moskvin, A. S. // JETP Letters;11/25/2004, Vol. 80 Issue 10, p697 

    Both theoretical considerations and experimental data point to a more complicated nature of the valence hole states in doped cuprates than is predicted by the Zhang–Rice model. Actually, we deal with a competition of a conventional hybrid Cu 3d–O2pb1g∝dx2–y2 state and...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics