Open AccessNEUTRAL AND CATIONIC TITANIUM-DOPED SILICON CLUSTERS: GROWTH MECHANISM AND STABILIT
Author(s) -
Nguyen Thi Tuyet
Publication year - 2018
Publication title -
vietnam journal of science and technology/science and technology
Language(s) - English
Resource type - Journals
eISSN - 2815-5874
pISSN - 2525-2518
DOI - 10.15625/2525-2518/55/6a/12368
Subject(s) - cationic polymerization , cluster (spacecraft) , titanium , silicon , atom (system on chip) , doping , materials science , ion , crystallography , atomic physics , chemical physics , chemistry , physics , polymer chemistry , metallurgy , organic chemistry , optoelectronics , computer science , embedded system , programming language
We report ab-initio study on neutral and cationic titanium-doped silicon clusters TiSin0/+ (n = 1-10). The growth patterns for both neutral and charged clusters are revealed. The neutral TiSin clusters follow a consistent rule of addition: the larger TiSin cluster is built up by adding a Si atom on the smaller TiSin-1 cluster. However, the Ti atom prefers to substitute at a high-coordination position to form the cationic clusters. The neutral TiSin clusters is more stable than the pure Sin+1 clusters while the cationic TiSin+ is less stable than the pure ones. Both neutral and cationic clusters tend to loss Si atom rather than Ti atoms.