Molecular dynamics investigation of alkali-metal-doped fullerites

Journal Article · Thu Nov 28 00:00:00 EST 1991 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100177a004· OSTI ID:6837364

Cheng, A; Klein, M L ^[1]

---

1. Univ. of Pennsylvania, Philadelphia (United States)

Classical constant-pressure molecular dynamics calculations have been used to help rationalize the observed properties of both pure C[sub 60] and alkali-metal-doped fullerites K[sub x]C[sub 60]. An intermolecular potential based on atom-atom interactions and complete charge transfer from K to C[sub 60] yields lattice constants for C[sub 60] and K[sub 6]C[sub 60] in excellent agreement with experiment. The nature of the structural change that accompanies the alkali-metal-doping is discussed.

• OSTI ID: 6837364
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 95:24; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
FULLERENES
MOLECULAR MODELS
POTASSIUM COMPOUNDS
ANIONS
DOPED MATERIALS
DYNAMICS
PHONONS
THEORETICAL DATA
ALKALI METAL COMPOUNDS
CARBON
CHARGED PARTICLES
DATA
ELEMENTS
INFORMATION
IONS
MATERIALS
MATHEMATICAL MODELS
MECHANICS
NONMETALS
NUMERICAL DATA
QUASI PARTICLES
400201* - Chemical & Physicochemical Properties