ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We obtain an analytic expression for the total energy of a metallic cluster formed by N atoms of valence v and with net charge Q, by solving variationally the extended Thomas-Fermi version of density functional theory within the spherical jellium model. The energy is expressed as an expansion (mass formula) in decreasing powers of the cluster radius RI = rsZ1/3, with Z = vN, and rs, the one electron radius of the bulk, \documentclass{article}\pagestyle{empty}\begin{document}$$ E\left( {r_s ,Z,Q} \right) = \sum\limits_{n = - 2}^3 {a_n \left( {r_s } \right)Z^{n/3} + Q\sum\limits_{n = 0}^2 {W_n \left( {r_s } \right)Z^{ - n/3} + \frac{1}{2}\frac{{Q2}}{{R_I + d\left( {r_s } \right)}},} } $$\end{document} and the coefficients of this mass formula are functions of rs. Contributions of volume (RI3), surface (RI2), curvature (RI), constant (RI0), (1/RI), and (1/RI2) are clearly separated in the formula. The Chemical potential, work function, electron affinity, and ionization potential are easily obtained for neutral and charged clusters of any electronic density in the metallic range. A general estimation of the critical size for stability against electron detachment of negatively charged clusters is also obtained. The stability of highly charged clusters against fragmentation is also studied. © John Wiley & Sons, Inc.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520407
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