ISSN:
0947-6539
Keywords:
ab initio calculations
;
clusters
;
electronic structure
;
gallium
;
semiempirical calculations
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We present idealised geometrical models for the α-Ga and β-Ga structures based on two differently distorted, corrugated 36 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 36 nets and two-electron-two-centre bonds connecting these nets.
Additional Material:
12 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/chem.19970030612
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