@article{Ngoc Lan_Nam_Cuong_Trung_Ngan_2017, title={A computational study on structure and stability of nitrogen-doped titanium clusters TinN (n = 1-10)}, volume={55}, url={https://vjs.ac.vn/index.php/vjchem/article/view/2525-2321.2017-00537}, DOI={10.15625/2525-2321.2017-00537}, abstractNote={<p>A study was performed using density functional theory at the PW91PW91/DGDZVP2 level to investigate the structures and stability of the neutral nitrogen-doped titanium clusters Ti<em><sub>n</sub></em>N (<em>n </em>= 1-10). The most stable isomers may have spin state ranging from doublet to quartet to sextet. Interestingly, the ground-state structures of these clusters are consistently formed by adding an N atom on an edge and a face of the pure titanium cluster and the N atom prefers to stay on surface of the clusters. Doping with an N atom increases the stability of titanium clusters and decreases their metallicity. Moreover, the analyses of average binding energy, second-order energy differences and fragmentation energy according to cluster size imply a special stability of Ti<sub>6</sub>N.</p> <p><strong>Keywords. </strong>N-doped titanium clusters, PW91PW91 functional, cluster stability, electronic structure, HOMO‑LUMO gap.</p>}, number={6}, journal={Vietnam Journal of Chemistry}, author={Ngoc Lan, Le Nguyen and Nam, Huynh Thanh and Cuong, Chau Hung and Trung, Nguyen Tien and Ngan, Vu Thi}, year={2017}, month={Dec.}, pages={744} }