Li2 B12 and Li3 B12 : Prediction of the Smallest Tubular and Cage-like Boron Structures

Angewandte Chemie
Xue DongGabriel Merino

Abstract

An intriguing structural transition from the quasi-planar form of B12 cluster upon the interaction with lithium atoms is reported. High-level computations show that the lowest energy structures of LiB12 , Li2 B12 , and Li3 B12 have quasi-planar (Cs ), tubular (D6d ), and cage-like (Cs ) geometries, respectively. The energetic cost of distorting the B12 quasi-planar fragment is overcompensated by an enhanced electrostatic interaction between the Li cations and the tubular or cage-like B12 fragments, which is the main reason of such drastic structural changes, resulting in the smallest tubular (Li2 B12 ) and cage-like (Li3 B12 ) boron structures reported to date.

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Citations

Apr 28, 2018·Physical Chemistry Chemical Physics : PCCP·Sudip PanGabriel Merino
Aug 17, 2018·Physical Chemistry Chemical Physics : PCCP·Hung Tan Pham, Minh Tho Nguyen
Jan 23, 2019·Nanoscale·Xue DongGabriel Merino
Mar 14, 2019·Physical Chemistry Chemical Physics : PCCP·Yonghong TianGabriel Merino
Apr 16, 2019·Physical Chemistry Chemical Physics : PCCP·Ehsan ShakerzadehMinh Tho Nguyen
Jun 12, 2019·Chemical Communications : Chem Comm·Wei-Yan LiangGabriel Merino
Jul 19, 2019·Chemistry, an Asian Journal·Ying-Jin WangHua-Jin Zhai
Aug 10, 2019·Physical Chemistry Chemical Physics : PCCP·Ying-Jin WangHua-Jin Zhai
Oct 9, 2019·Physical Chemistry Chemical Physics : PCCP·Zabiollah Mahdavifar, Fazel Shojaei
May 26, 2018·Physical Chemistry Chemical Physics : PCCP·Hui LiuSi-Dian Li
Jul 1, 2020·Physical Chemistry Chemical Physics : PCCP·Ehsan ShakerzadehMinh Tho Nguyen
Feb 6, 2020·Scientific Reports·Hongxiao ShiCheng Lu
Nov 21, 2020·Physical Chemistry Chemical Physics : PCCP·Sudip PanPratim K Chattaraj
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Carlos Emiliano Buelna-GarcíaJose Luis Cabellos
Sep 6, 2019·Accounts of Chemical Research·Sudip PanGabriel Merino
Sep 5, 2019·The Journal of Physical Chemistry. a·Hung Tan Pham, Minh Tho Nguyen
Sep 28, 2021·Frontiers in Chemistry·Rui YuZhong-Hua Cui
Nov 2, 2021·Physical Chemistry Chemical Physics : PCCP·Long Van DuongMinh Tho Nguyen
Dec 24, 2021·The Journal of Physical Chemistry. a·Isuru R Ariyarathna
Jan 15, 2022·Chemical Society Reviews·Jorge BarrosoGabriel Merino

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