TY - JOUR AU - Tu, Phan Dang Cam AU - Cuong, Nguyen Quoc AU - Ngan, Vu Thi AU - Quang, Duong Tuan AU - Trung, Nguyen Tien PY - 2016/08/18 Y2 - 2024/03/29 TI - A THEORETICAL STUDY ON CHEMICAL BONDING AND INFRARED SPECTRA OF SinM (M = Sc, Y; n = 1-10) CLUSTERS JF - Vietnam Journal of Science and Technology JA - Vietnam J. Sci. Technol. VL - 54 IS - 4 SE - Articles DO - 10.15625/0866-708X/54/4/7384 UR - https://vjs.ac.vn/index.php/jst/article/view/7384 SP - 517-525 AB - <p>In this paper, we applied the B3P86 method and DGDZVP basis set to investigate electronic properties and infrared (IR) spectra for Si<em><sub>n</sub></em>M (M = Sc, Y; <em>n</em> = 1-10) clusters. The NBO analyses show that electron transfers from the dopant atoms to silicon frame of the Si<em><sub>n</sub></em>M clusters. It is remarkable that the Si-M bond is mainly formed by the overlaps of the 3s-AOs and 3p-AOs of Si atoms, and 3d-AOs and 4s-AOs of Sc (or 4d-AOs and AO-5s of Y). The chemical bonds in the SiM and Si<sub>2</sub>M clusters are dominated by the covalent character including sigma and pi bonds. In addition, the analysis of the IR spectra suggests that the vibrational modes of Si<em><sub>n</sub></em>M clusters are delocalized over the whole cluster. Moreover, the high-frequency and strong-intensity modes usually involve the vibrations of the dopant atoms. The results of this work provide fundamental information for experimental studies on transition-metal doped silicon clusters.</p> <p><em> </em></p> ER -