Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2022 Jun 3;28(7):179.
doi: 10.1007/s00894-022-05172-1.

Electronic structure and interaction in CH4@C60: a first-principle investigation

Ang Jia  1 , He Huang  2 , Zhong-Fu Zuo  2 , Yong-Jin Peng  3
Affiliations

Electronic structure and interaction in CH4@C60: a first-principle investigation

Ang Jia et al. J Mol Model. .

Erratum in

Abstract

CH4@C60 was the first example within which an organic molecule has been embedded in C60. CH4 can rotate freely in the molecular cage, and the carbon skeleton structure of the C60 has no obvious deformation. The electronic structure of CH4@C60 and interaction between C60 and CH4 were studied under quantum mechanical calculation method. The different reaction sites on C-C bonds in C60 and the weak Van der Waals interaction between CH4 and C60 were shown clearly. These results and the orbital interaction between CH4 and C60 were helpful for understanding and further application of this unique biggest organic molecule CH4 contained in C60 structure so far.

Keywords: C60; Electronic structure; First principle; Interaction.

PubMed Disclaimer

References

    1. Wakahara T, Kato T, Miyazawa KI, Harneit W (2012) N@C-60 as a structural probe for fullerene nanomaterials. Carbon 50:1709–1712 - DOI
    1. Yang J, Feng P, Sygula A, Harneit W, Su J-H, Du J (2012) Probing the zero-field splitting in the ordered N@C-60 in buckycatcher C60H28 studied by EPR spectroscopy. Phys Lett A 376:1748–1751 - DOI
    1. Huang J, Li Q, Yang J (2013) Tuning the electronic properties of N@C-60 molecule: a theoretical study. J Nanosci Nanotechnol 13:1053–1058 - DOI
    1. Liu G, Gimenez-Lopez MDC, Jevric M, Khlobystov AN, Briggs GAD, Porfyrakis K (2013) Alignment of N@C-60 derivatives in a liquid crystal matrix. J Phys Chem B 117:5925–5931 - DOI
    1. Min K, Farimani AB, Aluru NR (2013) Mechanical behavior of water filled C60. Appl Phys Lett 103:101–108 - DOI

LinkOut - more resources