期刊
NANO LETTERS
卷 19, 期 9, 页码 5991-5997出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.9b01773
关键词
Nanographene; exchange; zero-mode; symmetry; disjoint; diradical
类别
资金
- MINECO-Spain [MAT2016-78625-C2]
- Portuguese Fundacao para a Ciencia e a Tecnologia (FCT) [P2020-PTDC/FIS-NAN/4662/2014]
- Generalitat Valenciana [Prometeo2017/139, UTA-PEXPL/NTec/0046/2017]
- Portuguese Fundacio para a Ciencia e a Tecnologia (FCT) [IF/00894/2015]
- FCT [UID/CTM/50011/2019]
- European Union
- Generalitat Valenciana and Fondo Social Europeo [ACIF/2018/175]
- [P2020-PTDC/FIS-NAN/3668/2014]
- Fundação para a Ciência e a Tecnologia [PTDC/FIS-NAN/3668/2014] Funding Source: FCT
A variety of planar pi-conjugated hydrocarbons such as heptauthrene, Clar's goblet and, recently synthesized, triangulene have two electrons occupying two degenerate molecular orbitals. The resulting spin of the interacting ground state is often correctly anticipated as S = 1, extending the application of Hund's rules to these systems, but this is not correct in some instances. Here we provide a set of rules to correctly predict the existence of zero mode states as well as the spin multiplicity of both the ground state and the low-lying excited states, together with their open- or closed-shell nature. This is accomplished using a combination of analytical arguments and configuration interaction calculations with a Hubbard model, both backed by quantum chemistry methods with a larger Gaussian basis set. Our results go beyond the well established Lieb's theorem and Ovchinnikov's rule, as we address the multiplicity and the open-/closed-shell nature of both ground and excited states.
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