Header

UZH-Logo

Maintenance Infos

Prism-$C_2n$ carbon dimer, trimer, and nano-sheets: a quantum chemical study


Ohno, Koichi; Satoh, Hiroko; Iwamoto, Takeaki (2015). Prism-$C_2n$ carbon dimer, trimer, and nano-sheets: a quantum chemical study. Chemical Physics Letters, 633:120-125.

Abstract

Quantum chemical calculations have predicted the existence of a new carbon family with double-layered structures formed by arranging prism-C2n (n = 6, 8, and 12) units. Theoretical explorations of potential energy surfaces suggest the lowest barriers of the reaction channels to be ca. 30 kJ mol−1 for a D2h prism-C16 dimer and a D3h prism-C24 trimer. Geometry optimizations under periodic boundary conditions yield some prism-C2n sheets composed of CC single bonds of ca. 0.15–0.16 nm. The relative energies per one atom with respect to graphene are 90–160 kJ mol−1. Van der Waals thickness is estimated to be ca. 0.5 nm.

Abstract

Quantum chemical calculations have predicted the existence of a new carbon family with double-layered structures formed by arranging prism-C2n (n = 6, 8, and 12) units. Theoretical explorations of potential energy surfaces suggest the lowest barriers of the reaction channels to be ca. 30 kJ mol−1 for a D2h prism-C16 dimer and a D3h prism-C24 trimer. Geometry optimizations under periodic boundary conditions yield some prism-C2n sheets composed of CC single bonds of ca. 0.15–0.16 nm. The relative energies per one atom with respect to graphene are 90–160 kJ mol−1. Van der Waals thickness is estimated to be ca. 0.5 nm.

Statistics

Citations

5 citations in Web of Science®
6 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

0 downloads since deposited on 21 Dec 2015
0 downloads since 12 months

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2015
Deposited On:21 Dec 2015 15:25
Last Modified:05 Apr 2016 19:34
Publisher:Elsevier
ISSN:0009-2614
Publisher DOI:https://doi.org/10.1016/j.cplett.2015.05.024

Download

Preview Icon on Download
Content: Published Version
Filetype: PDF - Registered users only
Size: 1MB
View at publisher

Article Networks

TrendTerms

TrendTerms displays relevant terms of the abstract of this publication and related documents on a map. The terms and their relations were extracted from ZORA using word statistics. Their timelines are taken from ZORA as well. The bubble size of a term is proportional to the number of documents where the term occurs. Red, orange, yellow and green colors are used for terms that occur in the current document; red indicates high interlinkedness of a term with other terms, orange, yellow and green decreasing interlinkedness. Blue is used for terms that have a relation with the terms in this document, but occur in other documents.
You can navigate and zoom the map. Mouse-hovering a term displays its timeline, clicking it yields the associated documents.

Author Collaborations