TY - JOUR AU - Ngoc Lan, Le Nguyen AU - Nam, Huynh Thanh AU - Cuong, Chau Hung AU - Trung, Nguyen Tien AU - Ngan, Vu Thi PY - 2017/12/31 Y2 - 2024/03/29 TI - A computational study on structure and stability of nitrogen-doped titanium clusters TinN (n = 1-10) JF - Vietnam Journal of Chemistry JA - VJChem VL - 55 IS - 6 SE - Articles DO - 10.15625/2525-2321.2017-00537 UR - https://vjst.net/index.php/vjchem/article/view/2525-2321.2017-00537 SP - 744 AB - <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> ER -