Matches in SemOpenAlex for { <https://semopenalex.org/work/W1858901206> ?p ?o ?g. }
Showing items 1 to 72 of
72
with 100 items per page.
- W1858901206 abstract "The nature of the stereochemically active lone pair has long been in debate. Here, by application of our recently developed orbital selective external potential (OSEP) method, we have studied the microscopic mechanism of stereochemically active lone pairs in various compounds. The OSEP method allows us to shift the energy level of specific atomic orbital, therefore is helpful to identify unambiguously the role of this orbital to the chemical and physical properties of the system we are interested in. Our numerical results, with compelling proofs, demonstrate that the on-site mixing of cation valence s orbital with the nominally empty p orbitals of the same subshell is crucial to the formation of lone pair, whereas the anion p orbital has only small effect. Our detailed investigation of Sn and Pb monochalcogenides show that structures of these systems have significant effects on lone pairs. In return, the formation of lone pair, which can be controlled by our OSEP method, could result in structural instabilities of Sn and Pb monochalcogenides." @default.
- W1858901206 created "2016-06-24" @default.
- W1858901206 creator A5012080909 @default.
- W1858901206 creator A5014904576 @default.
- W1858901206 creator A5031767877 @default.
- W1858901206 creator A5056108765 @default.
- W1858901206 creator A5075848282 @default.
- W1858901206 creator A5091838363 @default.
- W1858901206 date "2013-02-28" @default.
- W1858901206 modified "2023-09-26" @default.
- W1858901206 title "Microscopic Mechanism of Stereochemically Active Lone Pair Studied from Orbital Selective External Potential Calculation" @default.
- W1858901206 doi "https://doi.org/10.48550/arxiv.1302.7285" @default.
- W1858901206 hasPublicationYear "2013" @default.
- W1858901206 type Work @default.
- W1858901206 sameAs 1858901206 @default.
- W1858901206 citedByCount "1" @default.
- W1858901206 countsByYear W18589012062016 @default.
- W1858901206 crossrefType "posted-content" @default.
- W1858901206 hasAuthorship W1858901206A5012080909 @default.
- W1858901206 hasAuthorship W1858901206A5014904576 @default.
- W1858901206 hasAuthorship W1858901206A5031767877 @default.
- W1858901206 hasAuthorship W1858901206A5056108765 @default.
- W1858901206 hasAuthorship W1858901206A5075848282 @default.
- W1858901206 hasAuthorship W1858901206A5091838363 @default.
- W1858901206 hasBestOaLocation W18589012061 @default.
- W1858901206 hasConcept C121332964 @default.
- W1858901206 hasConcept C139358910 @default.
- W1858901206 hasConcept C147120987 @default.
- W1858901206 hasConcept C147597530 @default.
- W1858901206 hasConcept C159467904 @default.
- W1858901206 hasConcept C168900304 @default.
- W1858901206 hasConcept C184779094 @default.
- W1858901206 hasConcept C185592680 @default.
- W1858901206 hasConcept C189394030 @default.
- W1858901206 hasConcept C32909587 @default.
- W1858901206 hasConcept C34607147 @default.
- W1858901206 hasConcept C41999313 @default.
- W1858901206 hasConcept C46000676 @default.
- W1858901206 hasConcept C62520636 @default.
- W1858901206 hasConcept C8010536 @default.
- W1858901206 hasConceptScore W1858901206C121332964 @default.
- W1858901206 hasConceptScore W1858901206C139358910 @default.
- W1858901206 hasConceptScore W1858901206C147120987 @default.
- W1858901206 hasConceptScore W1858901206C147597530 @default.
- W1858901206 hasConceptScore W1858901206C159467904 @default.
- W1858901206 hasConceptScore W1858901206C168900304 @default.
- W1858901206 hasConceptScore W1858901206C184779094 @default.
- W1858901206 hasConceptScore W1858901206C185592680 @default.
- W1858901206 hasConceptScore W1858901206C189394030 @default.
- W1858901206 hasConceptScore W1858901206C32909587 @default.
- W1858901206 hasConceptScore W1858901206C34607147 @default.
- W1858901206 hasConceptScore W1858901206C41999313 @default.
- W1858901206 hasConceptScore W1858901206C46000676 @default.
- W1858901206 hasConceptScore W1858901206C62520636 @default.
- W1858901206 hasConceptScore W1858901206C8010536 @default.
- W1858901206 hasLocation W18589012061 @default.
- W1858901206 hasOpenAccess W1858901206 @default.
- W1858901206 hasPrimaryLocation W18589012061 @default.
- W1858901206 hasRelatedWork W1492995599 @default.
- W1858901206 hasRelatedWork W1858901206 @default.
- W1858901206 hasRelatedWork W1971351764 @default.
- W1858901206 hasRelatedWork W1979674770 @default.
- W1858901206 hasRelatedWork W1983858510 @default.
- W1858901206 hasRelatedWork W2033367738 @default.
- W1858901206 hasRelatedWork W2054494941 @default.
- W1858901206 hasRelatedWork W2082328687 @default.
- W1858901206 hasRelatedWork W2326066474 @default.
- W1858901206 hasRelatedWork W2377965734 @default.
- W1858901206 isParatext "false" @default.
- W1858901206 isRetracted "false" @default.
- W1858901206 magId "1858901206" @default.
- W1858901206 workType "article" @default.