Next generation of the selfconsistent and environmentdependent Hamiltonian: Applications to various boron allotropes from zero to threedimensional structures
Abstract
An upgrade of the previous selfconsistent and environmentdependent linear combination of atomic orbitals Hamiltonian (referred as SCEDLCAO) has been developed. This improved version of the semiempirical SCEDLCAO Hamiltonian, in addition to the inclusion of selfconsistent determination of charge redistribution, multicenter interactions, and modeling of electronelectron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCEDLCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasiplanar, the convex, the ring, the icosahedral, and the fullerenelike clusters, the twodimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clustersmore »
 Authors:
 Department of Physics and Astronomy, University of Louisville, Louisville, Kentucky 40292 (United States)
 Publication Date:
 OSTI Identifier:
 22415552
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; AGGLOMERATION; BORON; CHEMICAL BONDS; ELECTRON CORRELATION; ELECTRONS; FULLERENES; HAMILTONIANS; LCAO METHOD; MOLECULAR DYNAMICS METHOD; RANDOMNESS; TRIGONAL LATTICES; TWODIMENSIONAL SYSTEMS
Citation Formats
Tandy, P., Yu, Ming, Leahy, C., Jayanthi, C. S., and Wu, S. Y. Next generation of the selfconsistent and environmentdependent Hamiltonian: Applications to various boron allotropes from zero to threedimensional structures. United States: N. p., 2015.
Web. doi:10.1063/1.4916069.
Tandy, P., Yu, Ming, Leahy, C., Jayanthi, C. S., & Wu, S. Y. Next generation of the selfconsistent and environmentdependent Hamiltonian: Applications to various boron allotropes from zero to threedimensional structures. United States. doi:10.1063/1.4916069.
Tandy, P., Yu, Ming, Leahy, C., Jayanthi, C. S., and Wu, S. Y. 2015.
"Next generation of the selfconsistent and environmentdependent Hamiltonian: Applications to various boron allotropes from zero to threedimensional structures". United States.
doi:10.1063/1.4916069.
@article{osti_22415552,
title = {Next generation of the selfconsistent and environmentdependent Hamiltonian: Applications to various boron allotropes from zero to threedimensional structures},
author = {Tandy, P. and Yu, Ming and Leahy, C. and Jayanthi, C. S. and Wu, S. Y.},
abstractNote = {An upgrade of the previous selfconsistent and environmentdependent linear combination of atomic orbitals Hamiltonian (referred as SCEDLCAO) has been developed. This improved version of the semiempirical SCEDLCAO Hamiltonian, in addition to the inclusion of selfconsistent determination of charge redistribution, multicenter interactions, and modeling of electronelectron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCEDLCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasiplanar, the convex, the ring, the icosahedral, and the fullerenelike clusters, the twodimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCEDLCAO Hamiltonian.},
doi = {10.1063/1.4916069},
journal = {Journal of Chemical Physics},
number = 12,
volume = 142,
place = {United States},
year = 2015,
month = 3
}

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