Open AccessElectronic and geometric stability of double titanium-doped silicon clusters
Author(s) -
Bingwen Zhang,
Jun Wang,
Ziyang Hu,
Aifeng Ning
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ababbf
Subject(s) - cluster (spacecraft) , silicon , titanium , doping , materials science , density functional theory , band gap , electronic structure , crystallography , chemical physics , atomic physics , nanotechnology , molecular physics , computational chemistry , chemistry , optoelectronics , physics , computer science , metallurgy , programming language
We performed the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations to investigate the atomic and electronic properties of a series of Ti 2 Si n (n = 3 = –24) clusters. Comprehensive consideration on the formation energy, the second difference in cluster energy and the addition energy of Si to a Ti 2 Si n −1 cluster as well as the HOMO-LUMO gap, our results show that Ti 2 Si 4 cluster is the most stable one in the series of clusters, followed by the Ti 2 Si 13 , Ti 2 Si 21 ,Ti 2 Si 15 and Ti 2 Si 7 clusters, which can be understood by the combination of symmetry and electron shell filling rule. The silicon cage could be obviously enhanced by doping double Ti atoms making them promising nanoscale materials.