Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters

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• 作者：Ricardo Pablo-PedroHector Lopez-Rios ; Serguei FomineMildred S. Dresselhaus
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2017
• 出版时间：February 2, 2017
• 年：2017
• 卷：8
• 期：3
• 页码：615-620
• 全文大小：403K
• ISSN：1948-7185

文摘

Utilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (n_z,n_a), with n_z and n_a representing the zigzag and armchair directions, respectively. The results show that in the n_z direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for n_z > n_a. However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for n_a > n_z. Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E_2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO–LUMO (HL) energy gaps, which decrease as a function of n_a and n_z for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.