Published April 20, 2009
| Version v1
Journal article
Nonorthogonal tight-binding model for hydrocarbons
Creators
- 1. Moscow Engineering Physics Institute (State University), 115409 Moscow (Russian Federation)
Description
Parameters of the nonorthogonal tight-binding model for hydrocarbons are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths and binding energies for different molecules CnHm. The results obtained can be used, e.g., to study the kinetics of hydrogen absorption by carbon nanostructures, to simulate the dynamics of hydrocarbon clusters like cubane C8H8, etc.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.physleta.2009.03.010Additional details
Identifiers
- DOI
- 10.1016/j.physleta.2009.03.010;
- arXiv
- arXiv:0904.0181v1;
- PII
- S0375-9601(09)00318-1;
Publishing Information
- Journal Title
- Physics Letters. A
- Journal Volume
- 373
- Journal Issue
- 18-19
- Journal Page Range
- p. 1653-1657
- ISSN
- 0375-9601
- CODEN
- PYLAAG
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 41059510
- Subject category
- S77: NANOSCIENCE AND NANOTECHNOLOGY;
- Descriptors DEI
- ABSORPTION; BINDING ENERGY; BOND LENGTHS; CARBON; HYDROCARBONS; NANOSTRUCTURES; REACTION KINETICS; STYRENE
- Descriptors DEC
- ALKYLATED AROMATICS; AROMATICS; DIMENSIONS; ELEMENTS; ENERGY; HYDROCARBONS; KINETICS; LENGTH; NONMETALS; ORGANIC COMPOUNDS; SORPTION
Optional Information
- Copyright
- Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.