SCC-DFTB Parametrization for Boron and Boranes

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• 作者：Bernhard Grundk枚tter-Stock ; Viktor Bezugly ; Jens Kunstmann ; Gianaurelio Cuniberti ; Thomas Frauenheim ; Thomas A. Niehaus
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：March 13, 2012
• 年：2012
• 卷：8
• 期：3
• 页码：1153-1163
• 全文大小：617K
• 年卷期：v.8,no.3(March 13, 2012)
• ISSN：1549-9626

文摘

We present the results of our recent parametrization of the boron鈥揵oron and boron鈥揾ydrogen 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.