Journal ArticleDOI
Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.
Jonas Warneke,Gao-Lei Hou,Edoardo Aprà,Carsten Jenne,Zheng Yang,Zhengbo Qin,Karol Kowalski,Xue-Bin Wang,Sotiris S. Xantheas,Sotiris S. Xantheas +9 more
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TLDR
The unusual intrinsic electronic structure of the [B12X12]2- MCAs provides the basis for a molecular level understanding of their observed unique physical and chemical properties and a new paradigm for understanding the properties of these MCAs with not well-separated charges that departs from the prevailing model used for spatially separated charges.Abstract:
The stability and electron loss process of numerous multiply charged anions (MCAs) have been traditionally explained in terms of the classical Coulomb interaction between spatially separated charged groups. An understanding of these processes in MCAs with not well-separated excess charges is still lacking. We report the surprising properties and physical behavior of [B12X12]2–, X = F, Cl, Br, I, At, which are MCAs with not well-separated excess charges and cannot be described by the prevailing classical picture. In this series of MCAs, comprising a “boron core” surrounded by a “halogen shell”, the sign of the total charge in these two regions changes along the halogen series from X = F–At. With the aid of experimental photoelectron spectroscopy and highly correlated ab initio electronic structure calculations, we demonstrate that the trend in the electronic stability of these MCAs is determined by the interplay between the Coulomb (de)stabilization originating from the “boron core” and “halogen shell” and...read more
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Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters
Yanrong Jiang,Qi Yuan,Wenjin Cao,Zhubin Hu,Yan Yang,Cheng Zhong,Tao Yang,Haitao Sun,Xue-Bin Wang,Zhen-Rong Sun +9 more
TL;DR: In this article , a multiscale theoretical investigation using monohydrated closo-dodecaborate clusters B12X122−·H2O (X = H, F, I) was conducted to understand the bonding nature and strength of dihydrogen bonds.
Journal ArticleDOI
Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries.
TL;DR: In this article , the potential application of boron-based clusters as high-performance electrolytes in lithium-ion batteries using first-principles density functional theory was explored.
Journal ArticleDOI
Highly Structured Water Networks in Microhydrated Dodecaborate Clusters.
Yanrong Jiang,Zhaojie Cai,Qi Yuan,Wenjin Cao,Zhubin Hu,Haitao Sun,Xue-Bin Wang,Zhen-Rong Sun +7 more
TL;DR: In this article , a combined photoelectron spectroscopy and theoretical investigation of a series of size-selected hydrated closo-dodecaborate clusters B12X122-·nH2O (X = H, F, or I; n = 1-6).
Journal ArticleDOI
Influence of surface and intermolecular interactions on the properties of supported polyoxometalates.
Oliva M. Primera-Pedrozo,Shuai Tan,Difan Zhang,Brian T. O'Callahan,Wenjin Cao,Eric Baxter,Xue-Bin Wang,Patrick Z. El-Khoury,Venkateshkumar Prabhakaran,Vassiliki Alexandra Glezakou,Grant E. Johnson +10 more
TL;DR: In this article , the vibrational properties of polyoxometalates (POMs) with both tungsten (W) and vanadium (V) addenda atoms were investigated.
References
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo,Vincenzo Barone +1 more
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