title: SCC-DFTB Parametrization for Boron and Boranes.
abstract: We present the results of our recent parametrization of the boron-boron and boron-hydrogen interactions for the self-consistent charge density-functional-based tight-binding (SCC-DFTB) method. To evaluate the performance, we compare SCC-DFTB to full density functional theory (DFT) and wave-function-based semiempirical methods (AM1 and MNDO). Since the advantages of SCC-DFTB emerge especially for large systems, we calculated molecular systems of boranes and pure boron nanostructures. Computed bond lengths, bond angles, and vibrational frequencies are close to DFT predictions. We find that the proposed parametrization provides a transferable and balanced description of both finite and periodic systems.
authors.affiliation: Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Bernhard
authors.initials: B
authors.lastname: Grundkötter-Stock
authors.affiliation: Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden University of Technology, 01062 Dresden, Germany.|Division of IT Convergence Engineering, POSTECH, Pohang 790-784, Republic of Korea.
authors.forename: Viktor
authors.initials: V
authors.lastname: Bezugly
authors.affiliation: Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden University of Technology, 01062 Dresden, Germany.
authors.forename: Jens
authors.initials: J
authors.lastname: Kunstmann
authors.affiliation: Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden University of Technology, 01062 Dresden, Germany.|Division of IT Convergence Engineering, POSTECH, Pohang 790-784, Republic of Korea.
authors.forename: Gianaurelio
authors.initials: G
authors.lastname: Cuniberti
authors.affiliation: Bremen Center for Computational Materials Science, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim
authors.affiliation: Department of Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany.
authors.forename: Thomas A
authors.initials: TA
authors.lastname: Niehaus