In this paper, we applied the B3P86 method and DGDZVP basis set to investigate electronic properties and infrared (IR) spectra for SinM (M = Sc, Y; n = 1-10) clusters. The NBO analyses show that electron transfers from the dopant atoms to silicon frame of the SinM clusters. | Journal of Science and Technology 54 (4) (2016) 517-525 DOI: A THEORETICAL STUDY ON CHEMICAL BONDING AND INFRARED SPECTRA OF SinM (M = Sc, Y; n = 1-10) CLUSTERS Phan Dang Cam Tu1, Nguyen Quoc Cuong1, Vu Thi Ngan1, Duong Tuan Quang2, Nguyen Tien Trung1, * 1 Department of Chemistry, Quy Nhon University, 170 An Duong Vuong Street, Quy Nhon City, Binh Dinh Province 2 Department of Chemistry, Hue University of Education, 34 Le Loi Street, Hue City * Email: nguyentientrung@ Received: 5 November 2015; Accepted for publication: 31 March 2016 ABSTRACT In this paper, we applied the B3P86 method and DGDZVP basis set to investigate electronic properties and infrared (IR) spectra for SinM (M = Sc, Y; n = 1-10) clusters. The NBO analyses show that electron transfers from the dopant atoms to silicon frame of the SinM 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 Si2M 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 SinM clusters are delocalized over the whole cluster. Moreover, the high-frequency and strongintensity 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. Keywords: Sc-doped Si cluster, Y-doped Si cluster, B3P86, chemical bonding, infrared spectra. 1. INTRODUCTION In recent years, physical and chemical properties of silicon clusters have been studied extensively both theoretically and experimentally because silicon plays an important role in processing semiconductors and synthesizing novel materials as well as its nanoscale applications such as solar cells, microelectronics, etc. Some classes of stable carbon clusters have been
