Premium
Li 2 B 12 and Li 3 B 12 : Prediction of the Smallest Tubular and Cage‐like Boron Structures
Author(s) -
Dong Xue,
Jalife Said,
VásquezEspinal Alejandro,
Ravell Estefanía,
Pan Sudip,
Cabellos José Luis,
Liang Weiyan,
Cui Zhonghua,
Merino Gabriel
Publication year - 2018
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201800976
Subject(s) - boron , cage , planar , lithium (medication) , crystallography , chemistry , cluster (spacecraft) , atomic physics , materials science , computational chemistry , physics , combinatorics , medicine , computer graphics (images) , mathematics , organic chemistry , computer science , programming language , endocrinology
An intriguing structural transition from the quasi‐planar form of B 12 cluster upon the interaction with lithium atoms is reported. High‐level computations show that the lowest energy structures of LiB 12 , Li 2 B 12 , and Li 3 B 12 have quasi‐planar ( C s ), tubular ( D 6 d ), and cage‐like ( C s ) geometries, respectively. The energetic cost of distorting the B 12 quasi‐planar fragment is overcompensated by an enhanced electrostatic interaction between the Li cations and the tubular or cage‐like B 12 fragments, which is the main reason of such drastic structural changes, resulting in the smallest tubular (Li 2 B 12 ) and cage‐like (Li 3 B 12 ) boron structures reported to date.