# 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.

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.

## Citations

1 citation in Web of Science®
2 citations in Scopus®

## Altmetrics

Item Type: Journal Article, refereed, original work 07 Faculty of Science > Department of Chemistry 540 Chemistry English 2015 21 Dec 2015 15:25 05 Apr 2016 19:34 Elsevier 0009-2614 https://doi.org/10.1016/j.cplett.2015.05.024
Permanent URL: https://doi.org/10.5167/uzh-115199