Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters

Ricardo Pablo-Pedro, Hector Lopez-Rios, Serguei Fomine, Mildred S. Dresselhaus

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

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 (nz,na), with nz and na representing the zigzag and armchair directions, respectively. The results show that in the nz direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for nz > na. However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for na > nz. Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E2g (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 na and nz 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.
Original languageEnglish (US)
Pages (from-to)615-620
Number of pages6
JournalThe Journal of Physical Chemistry Letters
Volume8
Issue number3
DOIs
StatePublished - Jan 20 2017
Externally publishedYes

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