Structural and bonding features of Z@C₈₂ (Z=Al, Sc, Y, La) endohedrals

Issue title: Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)

Guest editors: G. Maroulis, T. Bancewicz, B. Champagne and A.D. Buckingham

Article type: Research Article

Authors: Slanina, Zdeněk^{a; *} | Uhlík, Filip^b | Lee, Shyi-Long^c | Nagase, Shigeru^a

Affiliations: [a] Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan | [b] Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Albertov 6, 128 43 Praha 2, Czech Republic | [c] Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: The paper reports computations for Al@C82, Sc@C82, Y@C82 and La@C82 based on encapsulation into the IPR (isolated pentagon rule) C2v C82 cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms.

DOI: 10.3233/JCM-2010-0344

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 10, no. 3-6, pp. 569-574, 2010