Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/98312
Title: The relaxation of the H-terminated diamond (C), Si and Ge (1 1 1) surfaces
Authors: Ong, C.K. 
Issue Date: Apr-1989
Source: Ong, C.K. (1989-04). The relaxation of the H-terminated diamond (C), Si and Ge (1 1 1) surfaces. Solid State Communications 70 (2) : 225-227. ScholarBank@NUS Repository.
Abstract: The relaxation of the H-terminated diamond (C), Si and Ge (1 1 1) surfaces are investigated using the complete neglect of differential overlap (CNDO) method. It is found that there is no relaxation in diamond surfaces. However, for Si (1 1 1) surfaces, the calculation shows that there is a 3.6% contraction of the 1st layer and 2.6% expansion of the 2nd layer; for Ge (1 1 1), the 1st layer contracted substantially. We conclude that the redistribution of the charge density from atomic S-orbitals to P-orbitals is the main mechanism for the strengthening and shortening of the Ge-Ge back bond. © 1989.
Source Title: Solid State Communications
URI: http://scholarbank.nus.edu.sg/handle/10635/98312
ISSN: 00381098
Appears in Collections:Staff Publications

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