Study on structures and electronic properties of neutral and anionic TiSin(0,-1) (n=1-8) clusters using G4 theory

作者：Lu, Jun; Yang, Jucai^*; Xing, Zhifei; Ning, Hongmei

来源：Journal of Theoretical and Computational Chemistry, 2014, 13(5): 1450038.

DOI：10.1142/S0219633614500382

• TiSin
• structures
• electron affinities
• dissociation energies
• G4

The geometries, electronic structures and energies of small TiSin species (n = 1-8) and their anions were systematically investigated by G4 theory. The ground-state structures of these clusters are presented herein. For neutral TiSin (n = 1-8), the spin multiplicities of the ground-state structures are singlet, with the exception of n = 2, which exists in a triplet state. For anionic TiSin-, the spin multiplicities of the ground-state structures are doublet, with the exception of n = 2, which is quartet. The adiabatic electron affinities for TiSin are estimated to be 1.31 eV (TiSi), 1.46 eV (TiSi2), 1.53 eV (TiSi3), 1.71 eV (TiSi4), 2.06 eV (TiSi5), 2.16 eV (TiSi6), 2.20 eV (TiSi7) and 2.39 eV (TiSi8). In comparison with the available experimental data, the calculated adiabatic electron affinities differ from experimental values by an average absolute deviation of only 0.03 eV. Additionally, the dissociation energies of Ti atoms from TiSin, and Si atoms from TiSin and Si-n clusters are estimated to examine relative stabilities.

• 出版日期2014-8
• 单位内蒙古工业大学