Prediction, and physic-chemical properties of (TiO2) n = 15–20 clusters and their possible catalytic application: A DFT study

Understanding anharmonic effects on hydrogen desorption characteristics of MgnH2n nanoclusters by ab initio trained deep neural network

“…To start the structural optimization of Mg n H 2 n NPs ( n ≥ 10), we used the geometries of Ti n O 2 n NPs ( n = 15, 20, 43) as by ref. 46, on the basis of their similarity (other geometries of Ti n O 2 n clusters potentially suitable can be found in ref. 47 and 48).…”

Understanding Anharmonic Effects on Hydrogen Desorption Characteristics of Mg$_n$H$_{2n}$ Nanoclusters by ab initio trained Deep Neural Network

“…To start the structural optimization of Mg n H 2n NPs (n ≥ 10), we used the geometries of Ti n O 2n NPs (n = 15, 20, 43) as by Ref. 44 , on the basis of their similarity (other geometries of Ti n O 2n clusters potentially suitable can be found in Refs. 45,46 ).…”

Review of First-Principles Studies of TiO2: Nanocluster, Bulk, and Material Interface

“…Qu and co-workers have studied the structural and electronic properties of (TiO 2 ) n (n = 1-16) nanoclusters in size dependence using first-principles calculations [27][28][29]. In spite of these earlier studies, to develop a full understanding of the catalytic mechanism of TiO 2 nanoclusters, the first step is generally to choose appropriate structural models with relatively high stability and sizes [25,26,30,31]. For example, in 2016, Arab et al evaluated the structural stability of (TiO 2 ) n (n = 1-10) nanoclusters using first-principles approach by analyzing their energetic properties including binding energy, second-order energy difference, and fragmentation energy [31].…”

“…Hernandez et al studied structural and electronic properties of larger (TiO 2 ) n (n = 15-20) clusters using particle swarm optimization and first-principles calculations [30]. At odd n = 15, 17, and 19, these clusters tend to form less stable structures with ionic bond character and relatively low binding energy; at even n = 16, 18, and 20, they tend to form more stable structures with large covalent nature and larger binding energy.…”