Premium
Revisiting the structural and electronic properties of neutral, mono‐ and di‐anionic titanium‐doped silicon clusters TiSi n 0/−/2− ( n = 6‐16)
Author(s) -
Dong Caixia,
Han Limin,
Yang Jucai,
Cheng Lin
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25978
Subject(s) - x ray photoelectron spectroscopy , crystallography , atom (system on chip) , silicon , pentagonal bipyramidal molecular geometry , chemistry , titanium , doping , electronic structure , bipyramid , atomic physics , materials science , computational chemistry , crystal structure , physics , nuclear magnetic resonance , optoelectronics , organic chemistry , computer science , embedded system
The systematic structures search for neutral and Zintl anionic Ti‐doped silicon clusters TiSi n 0/−/2− ( n = 6‐16) have been carried out using the ABCluster global search technique combined with a double‐hybrid density functional method. Based on the predicted energies, adiabatic electron affinities, vertical detachment energies and the consistency between simulated and experimental photoelectron spectroscopy, the true global minimum structures are confirmed. The results show that structural growth pattern of neutral TiSi n clusters is from linked structures ( n = 10‐12) to encapsulated configurations ( n = 13‐16). In contrast, the evolution pattern of Zintl anionic TiSi n −/2− clusters begins with the pentagonal bipyramid structure ( n = 6). As the Si atoms increase, these Si atoms attach to the surface adjacent to Ti atom, and gradually surround Ti atom. Eventually, the encapsulated structure is formed when n = 12. Moreover, two extra electrons not only perfect the structure of TiSi 12 but also improve its chemical and thermodynamic stability.