Issue 17, 2022

Trapping Ca+ inside a molecular cavity: computational study of the potential energy surfaces for Ca+-[n]cycloparaphenylene, n = 5–12

Abstract

Ion trap quantum computing utilizes electronic states of atomic ions such as Ca+ to encode information on to a qubit. To explore the fundamental properties of Ca+ inside molecular cavities, we describe here a computational study of Ca+ bound inside neutral [n]-cycloparaphenylenes (n = 5–12), often referred to as “nanohoops”. This ab initio study characterizes optimized structures, harmonic vibrational frequencies, potential energy surfaces, and ion molecular orbital distortion as functions of increasing nanohoop size. The results of this work provide a first step in guiding experimental studies of the spectroscopy of these ion-molecular cavity complexes.

Graphical abstract: Trapping Ca+ inside a molecular cavity: computational study of the potential energy surfaces for Ca+-[n]cycloparaphenylene, n = 5–12

Supplementary files

Article information

Article type
Paper
Submitted
12 fev 2022
Accepted
07 abr 2022
First published
07 abr 2022

Phys. Chem. Chem. Phys., 2022,24, 10085-10094

Author version available

Trapping Ca+ inside a molecular cavity: computational study of the potential energy surfaces for Ca+-[n]cycloparaphenylene, n = 5–12

C. D. Allen, S. L. B. Rempe, T. S. Zwier and P. Ren, Phys. Chem. Chem. Phys., 2022, 24, 10085 DOI: 10.1039/D2CP00717G

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