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Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory
Abstract
Natural bond orbital (NBO) analysis is a powerful analysis technique capable of generating intuitive chemical representations of otherwise complex quantum mechanical electronic structure results, yielding a localized "Lewis-like" description of bonding and reactivity. We generalize this algorithm to periodic systems, thus expanding the scope of NBO analysis to bulk materials and/or periodic surface models. We employ a projection scheme to further expand the algorithm's applicability to ubiquitous plane-wave density functional theory (PW DFT) calculations. We also present a variety of example applications: examining bulk bonding and surface reconstruction and elucidating fundamental aspects of heterogeneous catalysis-all derived from rigorous underlying PW DFT calculations.
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Cites
VMD: visual molecular dynamics
Humphrey, W., Dalke, A., & Schulten, K. (1996) · Journal of Molecular Graphics · doi:10.1016/0263-7855(96)00018-5 · Cited by 66,952
Catalytic conversion of lignocellulosic biomass to fine chemicals and fuels
Zhou, C.-H., Xia, X., Lin, C.-X., Tong, D.-S., & Beltramini, J. (2011) · Chemical Society Reviews · doi:10.1039/c1cs15124j · Cited by 1,420
Cited by
What is NBO analysis and how is it useful?
Weinhold, F., Landis, C. R., & Glendening, E. D. (2016) · International Reviews in Physical Chemistry · doi:10.1080/0144235x.2016.1192262 · Cited by 956
Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria
Liu, J.-C., Wang, Y.-G., & Li, J. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b01602 · Cited by 447
A stable compound of helium and sodium at high pressure
Dong, X., Oganov, A. R., Goncharov, A. F., Stavrou, E., Lobanov, S., Saleh, G., Qian, G.-R., Zhu, Q., Gatti, C., Deringer, V. L., et al. (2017) · Nature Chemistry · doi:10.1038/nchem.2716 · Cited by 386
Shi, H., Auerbach, S. M., & Ramasubramaniam, A. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b01288 · Cited by 50
Metadata
- Authors
- Dunnington, B. D., & Schmidt, J. R.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-05-14
- Volume
- 8
- Issue
- 6
- Pages
- 1902-1911
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2317468934
- Cited by
- 217
- References
- 2
- FWCI
- 5.65
- Type
- journal article
- Language
- en
- Open access
- closed
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- Dunnington, B. D., & Schmidt, J. R. (2012). Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct300002t
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