title: Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters.
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 nzand narepresenting the zigzag and armchair directions, respectively. The results show that in the nzdirection, 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 naand nzfor S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.
authors.affiliation: Department of Chemistry, Massachusetts Institute of Technology , 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.
authors.forename: Ricardo
authors.identifier: http://orcid.org/0000-0003-4659-1996
authors.initials: R
authors.lastname: Pablo-Pedro
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México , Apartado Postal 70-360, CU, Coyoacán, Ciudad de México 04510, Mexico.
authors.forename: Hector
authors.identifier: http://orcid.org/0000-0002-8775-8046
authors.initials: H
authors.lastname: Lopez-Rios
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México , Apartado Postal 70-360, CU, Coyoacán, Ciudad de México 04510, Mexico.
authors.forename: Serguei
authors.initials: S
authors.lastname: Fomine
authors.affiliation: Department of Physics and Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
authors.forename: Mildred S
authors.initials: MS
authors.lastname: Dresselhaus