4.4 Article

Jelliumatic Shell Model

Journal

JOURNAL OF CLUSTER SCIENCE
Volume 26, Issue 6, Pages 1923-1941

Publisher

SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10876-015-0921-7

Keywords

Jelliumatic shell model; Global jelliumatic model; Magic numbers; Copper hydride clusters; Intermetalloid clusters

Funding

  1. NNSFC [21071117, 21471125]
  2. iChEM, Xiamen University

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Jelliumatic shell model (JSM), a variant of jellium model (JM), is proposed in an attempt to rationalize the electron counts of four metal clusters that violate the global jelliumatic model (GJM): (1) for the spherically shaped [Cu28H15(S2CNR)(12)](+), the global jelliumatic electron (gje) count of 30 is partitioned into three electronic shells of {[H](-)@[Cu4H6](2+)@[Cu24H8(S2CNR)(12)]}(+) with 2, 8, and 20 jelliumatic shell electrons (jse); each shell conforms to JM for a spherical shape; (2) for the [Cu20H11{S2P(O (i) Pr)(2)}(9)] cluster, the gje of 22 can be divided into two electronic shells of {[Cu2H5](3-)@[Cu18H6L9](3+)} with jse of 10 and 12, respectively; each shell satisfies JM for a prolate ellipsoidal shape; (3) for the [Cu32H20{S2P(O (i) Pr)(2)}(12)] cluster, with an overall prolate molecular shape, the gje of 40 can be subdivided into three electronic shells of {[Cu12H6](2+)@[Cu2H6](4-)@[Cu18H8L12](2+)} with 16, 12, and 12 jse, in harmony with an oblate ellipsoidal shape for the [Cu12H6](2+) core and prolate ellipsoidal shapes for the [Cu2H6](4-) and [Cu18H8L12](2+) shells, respectively; and (4) for the spherical-shaped intermetalloid {[Sn](4-)@[Cu-12](4+)@[Sn-20](12-)}(12-) and {[As](3-)@[Ni-12](8-)@[As-20](8+)}(3-) clusters, the gje of 108 can be apportioned into three electronic shells (charges as shown) with 8, 8, and 92 jse with each shell being in compliance with JM for a spherical shape.

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