Advertisement

On the effect of charge and spin in He(q)@XnZ12−nH 12 ( n−2) molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}

  • Josep M. Oliva-EnrichEmail author
  • Douglas J. Klein
Regular Article
Part of the following topical collections:
  1. 11th Congress on Electronic Structure: Principles and Applications (ESPA-2018)

Abstract

We study the effect of introducing He(q) q = {0, + 1, + 2}, into icosahedral molecules—XnZ12−nH 12 ( n−2) , with X = {C, Si}, Z = {B, Al} and n = {0, 1}—to see the effect of charge and spin on the stability and potential existence for these endohedral complexes. For q = 0 and q = +1, all endohedral systems correspond to energy minima with the He atom/ion remaining inside the cage. However, when the charge of the He ion is q = +2, the He atom/ion is ejected from the He(2+)@B12H 12 (2−) and He(2+)@CB11H 12 (−) cages, but this is not the case for the Al12H 12 (2−) and SiAl11H 12 (−) cages, which retain what is nominally the He(2+) ion inside. These results could be helpful for designing quantum bits with atoms encapsulated inside heteroatomic molecular icosahedral cages since the s, p and d atomic levels do not split under an icosahedral field.

Keywords

Endohedral compounds DFT Boron Aluminium Helium Boranes Quantum chemistry Icosahedral cages Ejection mechanism 

Notes

Acknowledgements

We are grateful to Professor Gabriel Aullón (University of Barcelona, Spain) for his help in the computations included in the revised manuscript. J.M.O.-E. is grateful to Spanish MICINN for financial support through Project CTQ2018-094644-B-C22.

Supplementary material

214_2019_2490_MOESM1_ESM.docx (31 kb)
Supplementary material 1 (DOCX 30 kb)

References

  1. 1.
    Sengupta A, Sarkar CK (eds) (2016) Introduction to nano: basics to nanoscience and nanotechnology. Springer, BerlinGoogle Scholar
  2. 2.
    Oliva JM, Francés-Monerris A, Roca-Sanjuán D (2015) Quantum chemistry of excited states in polyhedral boranes. In: Hnyk D, McKee M (eds) Boron. Challenges and advances in computational chemistry and physics, vol 20. Springer, Cham, pp 97–119CrossRefGoogle Scholar
  3. 3.
    Oliva JM, Allan NL, Schleyer PR, Viñas C, Teixidor F (2005) J Am Chem Soc 127:13358CrossRefGoogle Scholar
  4. 4.
    Oliva JM, Serrano-Andrés L (2006) J Comput Chem 27:524CrossRefGoogle Scholar
  5. 5.
    Alcoba DR, Oña OB, Massaccesi GE, Torre A, Lain L, Notario R, Oliva JM (2016) Mol Phys 114:400Google Scholar
  6. 6.
    Serrano-Andrés L, Oliva JM (2006) Chem Phys Lett 432:235CrossRefGoogle Scholar
  7. 7.
    Jemmis ED, Balakrishnarajan MM (2000) J Am Chem Soc 122:7392CrossRefGoogle Scholar
  8. 8.
    Manero V, Oliva JM, Serrano-Andrés L, Klein DJ (2007) J Chem Theory Comput 3:1399CrossRefGoogle Scholar
  9. 9.
    Burgos JI, Serrano-Andrés L, Oliva JM, Klein DJ (2008) Afinidad 65:32Google Scholar
  10. 10.
    Saunders M, Jiménez-Vázquez HA, Cross RJ, Poreda RJ (1993) Science 259:1428CrossRefGoogle Scholar
  11. 11.
    Durbin DJ, Allan NL, Malardier-Jugroot C (2016) Int J Hydrog Energy 41:13116CrossRefGoogle Scholar
  12. 12.
    Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, Revision E.01. Gaussian, Inc., WallingfordGoogle Scholar
  13. 13.
    Grimme S (2006) J Comput Chem 27:1787CrossRefGoogle Scholar
  14. 14.
    Hogness TR, Lunn EG (1925) Phys Rev 26:44–55CrossRefGoogle Scholar
  15. 15.
    Reagan PN, Browne JC, Matsen FA (1963) Phys Rev 132:304CrossRefGoogle Scholar
  16. 16.
    Nielsen MA, Chuang IL (2010) Quantum computation and quantum information, 2nd edn. Cambridge University Press, CambridgeCrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Instituto de Química-Física “Rocasolano”Consejo Superior de Investigaciones CientificasMadridSpain
  2. 2.Department of Marine SciencesTexas A&M University at GalvestonGalvestonUSA

Personalised recommendations