DFT Studies of Bonding Properties and Possible Synthetic Pathways of Be@IVn (IV=Si and Ge)
洪祐明 (Yu-Ming Hung)1*
1化學系, 中國文化大學, 台北市, Taiwan
* presenting author:洪祐明, email:ymhung@faculty.pccu.edu.tw

Be@IVn (IV=Si and Ge) binary clusters have been predicted to have application potential in optoelectronics by some theorists. We have employed DFT method to optimize BeIVn isomeric structures, including activation complexes. Adsorptive precursors were found to be formed without experiencing energy barrier by calculations of potential energy curves along the Be + IVn entrance channels. Conversion pathways from these adsorptive exohedrons to the lowest-energetic endohedral Be@IVn will be illustrated by the transition states and reaction intermediates been located. New ground states clusters other than the long known ones will be introduced and the reason of existence is interpreted by the Wade–Mingos rules. Bonding characters are to be analyzed by the Hirshfeld charges, Mayer bond orders, Mayer total valences, and molecular orbitals. Knowing the reaction mechanisms and bonding properties will help future synthesis and applications of semiconductor-based hybrid nanoclusters.

References:
1. Y.-M. Hung et al., Computational and Theoretical
Chemistry, 1008 (2013) 39.
2. Y.-M. Hung et al., Computational and Theoretical
Chemistry, 999 (2012) 154.


Keywords: Endohedral binary clusters, Hirshfeld charges, Mayer total valences, Wade–Mingos rules, Isomeric conversion pathways