English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We report a group of unusually big molecular orbitals in the C60/pentacenecomplex. Our first-principles density functional calculation shows that theseorbitals are very delocalized and cover both C60 and pentacene, which we callsuperintermolecular orbitals or SIMOs. Their spatial extension can reach 1 nmor larger. Optically, SIMOs are dark. Different from ordinary unoccupiedmolecular orbitals, SIMOs have a very weak Coulomb and exchange interaction.Their energy levels are very similar to the native superatomic molecularorbitals in C60, and can be approximately characterized by orbital angularmomentum quantum numbers. They have a distinctive spatial preference. Thesefeatures fit the key characters of charge-generation states that channelinitially-bound electrons and holes into free charge carriers. Thus, ourfinding is important for C60/pentacene photovoltaics.

Superintermolecular orbitals in the C$_{60}$/pentacene complex