SCC-DFTB Parametrization for Boron and Boranes

被引:31
作者
Grundkoetter-Stock, Bernhard [2 ]
Bezugly, Viktor [3 ,4 ,5 ]
Kunstmann, Jens [3 ,4 ]
Cuniberti, Gianaurelio [3 ,4 ,5 ]
Frauenheim, Thomas [2 ]
Niehaus, Thomas A. [1 ]
机构
[1] Univ Regensburg, Dept Theoret Phys, D-93040 Regensburg, Germany
[2] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany
[3] Tech Univ Dresden, Inst Mat Sci, D-01062 Dresden, Germany
[4] Tech Univ Dresden, Max Bergmann Ctr Biomat, D-01062 Dresden, Germany
[5] POSTECH, Div IT Convergence Engn, Pohang 790784, South Korea
基金
新加坡国家研究基金会;
关键词
DENSITY-FUNCTIONAL THEORY; AB-INITIO; COMPLEX MATERIALS; CRYSTAL-STRUCTURE; CLUSTERS; TRANSITION; PLANAR; SIMULATIONS; STABILITY; NANOTUBES;
D O I
10.1021/ct200722n
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:1153 / 1163
页数:11
相关论文
共 56 条
[1]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[2]   Highly Conductive Boron Nanotubes: Transport Properties, Work Functions, and Structural Stabilities [J].
Bezugly, Viktor ;
Kunstmann, Jens ;
Grundkoetter-Stock, Bernhard ;
Frauenheim, Thomas ;
Niehaus, Thomas ;
Cuniberti, Gianaurelio .
ACS NANO, 2011, 5 (06) :4997-5005
[3]   New boron based nanostructured materials [J].
Boustani, I ;
Quandt, A ;
Hernández, E ;
Rubio, A .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (06) :3176-3185
[4]   New quasi-planar surfaces of bare boron [J].
Boustani, I .
SURFACE SCIENCE, 1997, 370 (2-3) :355-363
[5]   New convex and spherical structures of bare boron clusters [J].
Boustani, I .
JOURNAL OF SOLID STATE CHEMISTRY, 1997, 133 (01) :182-189
[6]   Nanotubules of bare boron clusters: Ab initio and density functional study [J].
Boustani, I ;
Quandt, A .
EUROPHYSICS LETTERS, 1997, 39 (05) :527-532
[7]   Synthesis of pure boron single-wall nanotubes [J].
Ciuparu, D ;
Klie, RF ;
Zhu, YM ;
Pfefferle, L .
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (13) :3967-3969
[8]   GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].
DEWAR, MJS ;
THIEL, W .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907
[9]   THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].
DEWAR, MJS ;
ZOEBISCH, EG ;
HEALY, EF ;
STEWART, JJP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909
[10]   THE CRYSTAL AND MOLECULAR STRUCTURE OF PENTABORANE [J].
DULMAGE, WJ ;
LIPSCOMB, WN .
ACTA CRYSTALLOGRAPHICA, 1952, 5 (02) :260-264