Abstract
The electronic structure of medium-size molecular carbon is determined by a variety of methods, including density functional, quantum chemistry, and quantum Monte Carlo approaches. We demonstrate (i) significant differences between the mean-field methods in determining the minimum energy structure of a set of ${\mathrm{C}}_{10}$ and ${\mathrm{C}}_{20}$ isomers, and (ii) the crucial importance of an accurate account of electron correlation which enables us to predict, e.g., that of the available geometries for ${\mathrm{C}}_{20}$ the relaxed graphite fragment (bowl) is lower in energy than either the ring or fullerene isomers.
Keywords
FullereneCarbon fibersElectronic correlationPhysicsElectronElectronic structureMonte Carlo methodQuantum Monte CarloGraphiteRing (chemistry)Materials scienceAtomic physicsChemistryCondensed matter physicsQuantum mechanicsMathematics
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Publication Info
- Year
- 1995
- Type
- article
- Volume
- 75
- Issue
- 21
- Pages
- 3870-3873
- Citations
- 240
- Access
- Closed
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Cite This
Jeffrey C. Grossman,
Luboš Mitáš,
Krishnan Raghavachari
(1995).
Structure and Stability of Molecular Carbon: Importance of Electron Correlation.
Physical Review Letters
, 75
(21)
, 3870-3873.
https://doi.org/10.1103/physrevlett.75.3870
Identifiers
- DOI
- 10.1103/physrevlett.75.3870