Abstracts Book - IMRC 2018

• SF4-P002
Li2B12 AND Li3B12: PREDICTION OF THE SMALLEST TUBULAR AND
CAGE-LIKE BORON STRUCTURES
Estefanía Ravell 1 , Said Jalife 1 , Alejandro Vasquez Espinal 1 , Sudip Pan 1 , José Luis Cabellos 1 ,
Zhong-Hua Cui 2 , Gabriel Merino 1
1 Centro de Investigación y de Estudios Avanzados del IPN - CINVESTAV, Física Aplicada, Mexico.
2 Jilin University, Institute of Atomic and Molecular Physics, Jilin Provincial Key Laboratory of
Applied Atomic and Molecular Spectroscopy, Jilin University, China.
In this work, we report the structural transition from the quasi-planar form of
B 12 cluster upon the interaction with lithium atoms (up to 3). High-level
computations reveal that the lowest energy structures of LiB 12 , Li 2 B 12 , and
Li 3 B 12 clusters have quasi-planar (C s ), tubular (D 6d ), and cage-like (C s ) geometries,
respectively. To explain the relative preference for an isomer over the others,
the isomerization energy decomposition analysis (IEDA) was employed. In this
approach, the energetic difference between two isomers is decomposed in
terms of the distortion energy of the fragments in both isomers (ΔE dist ) and the
change in the interaction energies of each isomer (ΔΔE int ), which is decomposed
in terms of the Pauli repulsion (ΔΔE Pauli ), orbital interaction (ΔΔE orb ), electrostatic
interaction (ΔΔV elstat ) and dispersion energy (ΔΔE disp ) . All the IEDA computations
were performed athj the TPSSh-D3-BJ/ZORA/TZ2P (all electron) level using
ADF2017 software. Our results show that 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
prediction of the smallest tubular (LiB 12 ) and cage-like (Li 3 B 12 ) boron structures
reported until now. The present results suggest that charge transfer tool can be
employed to architect many fascinating structural motifs for boron clusters.
Keywords: Boron structures, IEDA, CAGE-LIKE BORON
Presenting authors email: estefaniarm8993@gmail.com