The removal of a fluorine atom from its central position in a cubiclike cluster creates an F‐center vacancy that may or may not be occupied by the remaining odd electron. The topology exhibited by the electron density in the F‐center cluster, enables one to make a clear distinction between the two possible forms that the odd electron can assume. If it possesses a separate identity, then a local maximum in the electron density will be found within the vacancy and the F‐center will behave quantum mechanically as an open system, bounded by a surface of local zero flux in the gradient vector field of the electron density. If, however, the density of the odd electron is primarily delocalized onto the neighboring ions, then a cage critical point, a local minimum in the density, will be found at the center of the vacancy. Without an associated local maximum, the vacancy has no boundary and is undefined. Self‐consistent field (SCF) calculations with geometry optimization of the cluster and of the doublet state of show that the creation of the central vacancy has only a minor effect upon the geometry of the cluster, the result of a local maximum in the electron density being formed within the vacancy. Thus the F‐center is the physical manifestation of a non‐nuclear attractor in the electron density. It is consequently a proper open system with a definable set of properties, the most characteristic being its low kinetic energy per electron. In addition to determining the properties of the F‐center, the effect of its formation on the energies, volumes, populations, both electron and spin, and electron localizations of the ions in the cluster are determined.
Skip Nav Destination
Article navigation
22 November 1997
Research Article|
November 22 1997
Characterization of an F‐center in an alkali halide cluster
R. F. W. Bader;
R. F. W. Bader
Department of Chemistry, McMaster University, Hamilton, Ontario, L8S 4M1, Canada
Search for other works by this author on:
J. A. Platts
J. A. Platts
Department of Chemistry, McMaster University, Hamilton, Ontario, L8S 4M1, Canada
Search for other works by this author on:
J. Chem. Phys. 107, 8545–8553 (1997)
Article history
Received:
May 27 1997
Accepted:
August 21 1997
Citation
R. F. W. Bader, J. A. Platts; Characterization of an F‐center in an alkali halide cluster. J. Chem. Phys. 22 November 1997; 107 (20): 8545–8553. https://doi.org/10.1063/1.3393036
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.
Related Content
High- k ( k = 30 ) amorphous hafnium oxide films from high rate room temperature deposition
Appl. Phys. Lett. (June 2011)
Off-stoichiometry, structural-polar disorder and piezoelectricity enhancement in pre-MPB lead-free Na0.5Bi0.5TiO3-BaTiO3 piezoceramic
J. Appl. Phys. (June 2019)
Realization of reliable and flexible logic gates using noisy nonlinear circuits
Appl. Phys. Lett. (November 2009)
Synthesis of silver nanoclusters on zeolite substrates
J. Appl. Phys. (June 2009)