Literature DB >> 17551618

A London-type formula for the dispersion interactions of endohedral A@B systems.

Pekka Pyykkö1, Cong Wang, Michal Straka, Juha Vaara.   

Abstract

A London-type formula is derived for endohedral systems. It involves the static dipole polarisability, alpha(1)(A) of the inner system, A, and a new type of dipole polarisability, alpha(-2)(B) with an r(-2) radial operator, for the outer system, B. The new formula has no explicit dependence on the radius, R, of B. The predicted interaction energies are compared against MP2 supermolecular calculations for A@C(60), A = He-Xe, Zn, Cd, Hg, and CH(4).

Entities:  

Year:  2007        PMID: 17551618     DOI: 10.1039/b704695b

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  3 in total

1.  The topology of fullerenes.

Authors:  Peter Schwerdtfeger; Lukas N Wirz; James Avery
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2015-01

2.  Formation of dimers of light noble atoms under encapsulation within fullerene's voids.

Authors:  Tymofii Yu Nikolaienko; Eugene S Kryachko
Journal:  Nanoscale Res Lett       Date:  2015-04-17       Impact factor: 4.703

3.  Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method.

Authors:  Dawei Zhang
Journal:  Sci Rep       Date:  2017-03-16       Impact factor: 4.379

  3 in total

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