Hydrogenation of B _(12) ~(0/-): A Planar-to-Icosahedral Structural Transition in B _(12)H _n ~(0/-)(n = 1-6) Boron Hydride Clusters

Bai, H.; Li, S.-D.

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Hydrogenation of B _(12) ~(0/-): A Planar-to-Icosahedral Structural Transition in B _(12)H _n ~(0/-)(n = 1-6) Boron Hydride Clusters

机译：B _（12）〜（0 /-）的氢化：B _（12）H _n〜（0 /-）（n = 1-6）硼氢化物簇的平面到二十面体结构转变

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A systematic density functional theory and wave function theory investigation performed in this work reveals a planar-to-icosahedral structural transition between n = 4-5 in the partially hydrogenated B _(12)H _n ~(0/-) clusters (n = 1-6) upon hydrogenation of all-boron B _(12) ~(0/-). Coupled cluster calculations with triple excitations (CCSD(T)) indicate that a distorted icosahedral B _(12)H _6 cluster with C 2 symmetry is overwhelmingly favored (by 35 kcal/mol) over the recently proposed perfectly planar borozene (D _(3h) B _(12)H _6) (Szwacki et al., Nanoscale Res Lett 4:1085, 2009) which proves to be a high-lying local minimum. A similar 2D-3D structural transition occurs to the corresponding boron boronyl analogues of B _(12)(BO) _n with n -BO terminals. Detailed adaptive natural density partitioning (AdNDP) analyses reveal the bonding patterns of these quasi-planar or cage-like clusters which are characterized with delocalized σ and π molecular orbitals. The electron detachment energies of the concerned anions and excitation energies of the neutrals are also predicted to facilitate their future experimental characterizations.

机译：在这项工作中进行的系统密度泛函理论和波函数理论研究表明，在部分氢化的B _（12）H _n〜（0 /-）团簇中，n = 4-5之间存在从平面到二十面体的结构转变（n = 1-6）氢化全硼B _（12）〜（0 /-）。与三重激发（CCSD（T））耦合的团簇计算表明，与最近提出的完美平面的硼化锌（D _（D _（（ 3h）B _（12）H _6）（Szwacki et al。，Nanoscale Res Lett 4：1085，2009），这被证明是高处的局部最小值。类似的2D-3D结构转变发生于具有n -BO末端的B _（12）（BO）_n的相应硼硼烷基类似物。详细的自适应自然密度分区（AdNDP）分析揭示了这些准平面或笼状簇的键合模式，其特征在于σ和π分子轨道偏心。还预测了相关阴离子的电子离解能和中性离子的激发能，以利于它们将来的实验表征。

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《Journal of cluster science》 |2011年第3期|共11页
作者
Bai, H.; Li, S.-D.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Adaptive natural density partitioning; Boron; Boron hydrides; Density functional theory; Structures;

机译：自适应自然密度分配;硼;硼氢化物;密度泛函理论;结构;

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1. Hydrogenation of B _(12) ~(0/-): A Planar-to-Icosahedral Structural Transition in B _(12)H _n ~(0/-)(n = 1-6) Boron Hydride Clusters [J] . Bai, H., Li, S.-D. Journal of cluster science . 2011,第3期

机译：B _（12）〜（0 /-）的氢化：B _（12）H _n〜（0 /-）（n = 1-6）硼氢化物簇的平面到二十面体结构转变
2. Theoretical Study of the Isomerism of Stepwise-Hydrogenated B-Doped Aluminum Clusters Bal_(12)H_(2n)~- (n=1-6) with the [B@Al_(12)]~- Framework [J] . O. P. Charkin, N. M. Klimenko, D. O. Charkin Russian Journal of Inorganic Chemistry . 2006,第5期

机译：[B @ Al_（12）]〜-骨架的逐步加氢硼掺杂铝团簇Bal_（12）H_（2n）〜-（n = 1-6）异构体的理论研究
3. Structural similarity between boron oxide B_n(BO)_n~(2-) and boron hydride B_nH_n~(2-) dianions (n = 4-12) [J] . Truong Ba Tai, Nguyen Minn Tam, Minh Tho Nguyen Indian Journal of Chemistry, Section A. Inorganic, Physical, Theoretical & Analytical . 2014,第8a9期

机译：氧化硼B_n（BO）_n〜（2-）与氢化硼B_nH_n〜（2-）二价阴离子之间的结构相似性（n = 4-12）
4. Electronic and Structural Properties of M@Si_(12) and M@Si_(12)H_(12) Clusters, M=Ni, Zn [C] . Emmanuel N. Koukaras, Aristides D. Zdetsis International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR) . 2007

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5. Direct fluorination of Potassium2Boron12Hydrogen12 and synthesis and characterization of metal salts of Boron12Fluorine12(2-) . [D] . Peryshkov, Dmitry V. 2011

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6. From the Cover: Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes [O] . Boggavarapu Kiran, Satya Bulusu, Hua-Jin Zhai, 2005

机译：从封面开始：硼簇中平面到管状的结构转变：B20作为单壁硼纳米管的胚
7. Using EPR to follow reversible dihydrogen addition to paramagnetic clusters of high hydride count: [Rh(6)(PCy(3))(6)H(12)](+) and [Rh(6)(PCy(3))(6)H(14)](+). [O] . Hiney, RM, Chaplin, AB, Harmer, J, 2010

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Hydrogenation of B _(12) ~(0/-): A Planar-to-Icosahedral Structural Transition in B _(12)H _n ~(0/-)(n = 1-6) Boron Hydride Clusters

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