All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry

Alexandrova, Anastassia N.; Boldyrev, Alexander I.; Zhai, Hua‐Jin; Wang, Lai-Sheng

doi:10.1016/j.ccr.2006.03.032

Cited by 639 publications

(655 citation statements)

References 166 publications

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“…clusters of B, Si, and even metals (Alexandrova 2012;Alexandrova et al 2006;Alexandrova et al 2011;Alexandrova et al 2012;Zhai et al 2004;Zubarev et al 2006), aromaticity and covalency are observed simultaneously. Covalency is especially surprising when observed in all-metal clusters, because metallic systems in the bulk are usually not suspected in having covalent bonding.…”

Section: Covalency In Clusters and Its Conflict With Aromaticitymentioning

confidence: 96%

“…For example, clusters can be catalytic, (Arenz et al 2006;Chrétien and Metiu 2006;Haruta and Date 2001;Heiz et al 1999;Kaden et al 2009;Lee et al 2004;Lopez and Norskov 2002;Molina and Hammer 2005;Remediakis et al 2005;Sanchez et al 1999;Vajda et al 2009;Valden et al 1998;Yoon et al 2005;Zhai et al 2010) some clusters can be incorporated into materials as building blocks or ligands, (Alexandrova et al 2005;Alexandrova et al 2006;Claridge et al 2009;Fehlner et al 2005;Fokwa and Hermus 2012; Guennic et al 2004;Jadzinsky et al 2007;Reber et al 2007) and certain clusters can be high-temperature superconductors (de Heer 1993;Kresin 2012;Kresin andOvchinnikov 2008, 2012). Albeit, these applications often result from exhaustive searches for suitable cluster-containing materials, without much rationale.…”

Section: Introductionmentioning

confidence: 99%

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Sub‐Nano Clusters: The Last Frontier of Inorganic Chemistry

Alexandrova

Bouchard

2014

Advances in Chemical Physics

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Section: Covalency In Clusters and Its Conflict With Aromaticitymentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Sub‐Nano Clusters: The Last Frontier of Inorganic Chemistry

Alexandrova

Bouchard

2014

Advances in Chemical Physics

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“…Noticeably, the effect goes beyond the simple diatomic and is reflected also in the electronic structures of more complicated boron systems, such as clusters, when compared to the clusters of, for example, carbon or metals. 9,10 This beavior of AOs in B is representative of the general rule governing MO energy crossings, which we can take advantage of to facilitate bonding analysis.…”

Section: Introductionmentioning

confidence: 99%

Assessing the Bonding Properties of Individual Molecular Orbitals

Robinson

Alexandrova

2015

J. Phys. Chem. A

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Molecular orbitals (MOs), while one of the most widely used representations of the electronic structure of a system, are often too complex to intuit properties. Aside from the simplest of cases, it is not necessarily possible to visually tell which orbitals are bonding or antibonding along particular directions, especially in cases of highly delocalized and nontrivial bonding like metal clusters or solids. We propose a method for easily assessing and comparing the relative bonding contributions of MOs, by calculating their response to stress (e.g., compression). We find that this approach accurately describes relative bonding or antibonding character in both the simplest cases and provides new insight in more complex cases. We test the approach on four systems: H 2 , Am 2 , benzene, and the Pt 4 cluster. In exploring this methodology, a scheme became elucidated, for predicting changes in the ground electronic configuration upon compression, including changes in bonding order, angular momenta of occupied MOs, and trends in MO ordering. We note that the applications of this work go beyond simple molecules and could be straightforwardly extended to, for example, solids and their response to stress along the specific crystallographic plane. Additionally, predictions of structures and properties of chemical systems under stress could result from the emerging intuition about changes in the electronic structure.

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“…Recently, boron related nanostructures have been the subject of several theoretical and experimental studies. Despite its preference to the three-dimensional (3D) structural motifs in natural structures, boron is shown to have planar or quasi-planar structures in small clusters [6], [7]. Theoretical studies have also shown the existence of two-dimensional (2D) boron sheets [8]- [10].…”

Section: Introductionmentioning

confidence: 99%

Electron Transport in Boron Fullerenes

Pandey

Boustani

et al. 2008

2008 8th IEEE Conference on Nanotechnology

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Public reporting burden for the collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Abstract-The electron transport properties of B 80 fullerene is studied using first-principles density functional theory in conjunction with the Landauer-Büttiker quantum transport formalism. The electron transmission in B 80 fullerene is calculated to be much higher than that in C 60 fullerene in the Fermi-level region. The enhanced transmission in the B 80 fullerene is attributed to its spatially extended charge distribution in delocalized bonds.

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All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry

Cited by 639 publications

References 166 publications

Sub‐Nano Clusters: The Last Frontier of Inorganic Chemistry

Sub‐Nano Clusters: The Last Frontier of Inorganic Chemistry

Assessing the Bonding Properties of Individual Molecular Orbitals

Electron Transport in Boron Fullerenes

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