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RISS 인기검색어
- 검색키워드
- 저자 : Frauenheim, Thomas (검색결과 2 건)
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Highly Conductive Boron Nanotubes: Transport Properties, Work Functions, and Structural Stabilities
Bezugly, Viktor,Kunstmann, Jens,Grundkö,tter-Stock, Bernhard,Frauenheim, Thomas,Niehaus, Thomas,Cuniberti, Gianaurelio American Chemical Society 2011 ACS NANO Vol.5 No.6
<P>The transport properties, work functions, electronic structure, and structural stability of boron nanotubes with different lattice structures, radii, and chiralities are investigated theoretically. As the atomic structure of boron nanotubes and the related sheets is still under debate, three probable structural classes (nanotubes derived from the α-sheet, the buckled triangular sheet, and the distorted hexagonal sheet) are considered. For comparison with recent transport measurements [<I>J. Mater. Chem</I>. <B>2010</B>, <I>20</I>, 2197], the intrinsic conductance of ideal nanotubes with large diameters (<I>D</I> ≈ 10 nm) is determined. All considered boron nanotubes are highly conductive, irrespective of their lattice structures and chiralities, and they have higher conductivities than carbon nanotubes. Furthermore, the work functions of the three sheets and the corresponding large-diameter nanotubes are determined. It is found that the value of the nanotubes obtained from the α-sheet agrees well with the experiment. This indirectly shows that the atomic structure of boron nanotubes is related to the α-sheet. The structural stability of nanotubes with diameters > 2 nm approaches that of the corresponding boron sheets, and α-sheet nanotubes are the most stable ones. However, for smaller diameters the relative stabilities change significantly, and for diameters < 0.5 nm the most stable structures are zigzag nanotubes of the buckled triangular sheet. For structures related to the distorted hexagonal sheet the most stable nanotube is discovered to have a diameter of 0.39 nm.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/ancac3/2011/ancac3.2011.5.issue-6/nn201099a/production/images/medium/nn-2011-01099a_0003.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/nn201099a'>ACS Electronic Supporting Info</A></P>
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SCC-DFTB Parametrizationfor Boron and Boranes
Grundkö,tter-Stock, Bernhard,Bezugly, Viktor,Kunstmann, Jens,Cuniberti, Gianaurelio,Frauenheim, Thomas,Niehaus, Thomas A. American Chemical Society 2012 Journal of chemical theory and computation Vol.8 No.3
<P>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.</P>
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