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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom