An attempt has been made to theoretically construct infrared spectra of the investigated clusters in case of more than one stable isomers coexisting. The finding results would serve as fringerprints for further structural identification of interested clusters. | Vietnam Journal of Science and Technology 56 (1A) (2018) 33-40 A THEORETICAL INVESTIGATION ON VIBRATIONAL INFRARED SPECTRA OF SinMn2+ ATOMIC CLUSTERS (n = 5-9) Nguyen Thi Mai1, Ngo Tuan Cuong,2, #, Nguyen Thanh Tung1, * 1 Institute of Materials Science and Graduate University of Science and Technology, Vietnam Academy of Science and Technology, 18 Hoang Quoc Viet, Cau Giay, Ha Noi 2 Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Ha Noi * Email: tungnt@, #Email: cuongnt@ Received: 15 August 2017; Accepted for publication: 5 February 2018 ABSTRACT Comparison between measured vibrational infrared spectra and corresponding computed ones has been used as a powerful approach to assign the ground state geometry of isolated atomic clusters. Nevertheless, the coexistence of more than one stable isomers often makes the geometrical assignment practically more challenging especially for large-size and doped species. In this study, we report the vibrational infrared spectra of most stable SinMn2+ clusters (n=5–9) using density functional theory calculations. An attempt has been made to theoretically construct infrared spectra of the investigated clusters in case of more than one stable isomers coexisting. The finding results would serve as fringerprints for further structural identification of interested clusters. Keywords: silicon cluster doped manganese, density functional theory, infrared spectroscopy. 1. INTRODUCTION Silicon is an important element in industry for many years due to its precious electronic propeties. During the last decades, the atomic clusters containing few of silicon atoms have been studied extensively by the desire to understand their novel aspects in the quantum scale [1-5]. Literature has shown that pure silicon clusters possess low spin states and are non magnetic type of materials. Transition metal atoms are magnetic owing to their non-fully .
