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The Structure of α‐Gallium and Its Relationship to Deltahedral Clusters
Author(s) -
Häuermann Ulrich,
Lidin Sven,
Simak Sergei I.,
Abrikosov Igor A.
Publication year - 1997
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.19970030612
Subject(s) - gallium , structural stability , net (polyhedron) , density functional theory , simple (philosophy) , tight binding , electronic structure , crystallography , materials science , mathematics , structural engineering , chemistry , computational chemistry , geometry , engineering , metallurgy , epistemology , philosophy
We present idealised geometrical models for the α‐Ga and β‐Ga structures based on two differently distorted, corrugated 3 6 nets. We investigated the structural stability of two sets of two‐dimensional and three‐dimensional model structures consisting of these corrugated nets as a function of the net puckering. We used the simple tight‐binding (TB) Hückel model with the structural energy difference theorem and the advanced full‐potential linear muffin‐tin orbital (FP‐LMTO) method in the framework of local‐density functional theory. Both methods show the existence of an optimum puckering angle that corresponds well to the situation in the experimental α‐Ga structure. The geometrical model of the α‐Ga structure follows the building principle of terminally coordinated deltahedral clusters, extended to two‐dimensional structures. The chemical bonding in α‐Ga is interpreted in terms of multicentre bonding within the corrugated 3 6 nets and two‐electron–two‐centre bonds connecting these nets.