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|Title:||The relaxation of the H-terminated diamond (C), Si and Ge (1 1 1) surfaces||Authors:||Ong, C.K.||Issue Date:||Apr-1989||Citation:||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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