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 TinN (n = 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. | Vietnam Journal of Chemistry, International Edition, 55(6): 744-749, 2017 DOI: A computational study on structure and stability of nitrogen-doped titanium clusters TinN (n = 1-10) Le Nguyen Ngoc Lan, Huynh Thanh Nam, Chau Hung Cuong, Nguyen Tien Trung, Vu Thi Ngan* Department of Chemistry, Laboratory of Computational Chemistry and Modelling, Quy Nhon University Received 29 May 2017; Accepted for publication 29 December 2017 Abstract 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 TinN (n = 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 Ti6N. Keywords. N-doped titanium clusters, PW91PW91 functional, cluster stability, electronic structure, HOMO-LUMO gap. 1. INTRODUCTION Cluster is a type of nanoscale materials, often possesses novel physical, chemical properties and is expected to have various valuable applications in science and daily life. During the past several decades, the studies of atomic cluster, particularly transition metal clusters, have been developed with interesting discoveries on geometrical structures and magnetic properties. In addition, doping other elements into a host cluster brings in interesting characteristics. Studies of pure and doped transition metal clusters provide an opportunity to understand structural patterns to build bulk materials from atoms, as well as .
