Polaron formation in systems of boron icosahedra
Creators
- 1. Department of Physics and Astronomy, University of New Mexico, Albuquerque, New Mexico 87131
Description
It has been proposed that electrical transport in boron carbides is accomplished by hopping of singlet electron pairs between bipolaronic states localized on the icosahedra. Formation of a bipolaron will be accompanied by a distortion of the associated icosahedron. We have used quantum-chemical calculational techniques to consider the relation between charge state and distortion for a system consisting of a B12 icosahedron and 12 tieoff atoms. It is found that localization of two extra electrons on an icosahedron results in a contraction of the icosahedral cage and a reduction of the total energy of the cluster by approx.1.3 eV compared to that of the neutral cluster. The reduction in energy corresponds to the formation energy of a bipolaron in our model. Extensions of the model planned include calculations of polaron vs. bipolaron formation energies
Additional details
Publishing Information
- Journal Title
- AIP Conf. Proc.
- Journal Volume
- 140
- Journal Issue
- 1
- Series
- AIP Conf. Proc.
- Journal Page Range
- 240-248
- ISSN
- 0094-243X
- CODEN
- APCPC
Conference
- Title
- International conference on the physics and chemistry of boron and boron-rich borides.
- Dates
- 29-31 Jul 1985.
- Place
- Albuquerque, NM (USA).
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 17072081
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- BORON CARBIDES; CHARGE STATES; CHEMISTRY; FORMATION FREE ENERGY; POLARONS; QUANTUM MECHANICS; TRANSPORT THEORY
- Descriptors DEC
- BORON COMPOUNDS; CARBIDES; CARBON COMPOUNDS; ENERGY; FREE ENERGY; MECHANICS; PHYSICAL PROPERTIES; QUASI PARTICLES; THERMODYNAMIC PROPERTIES
Optional Information
- Secondary number(s)
- CONF-850786--.