Flexibility of the MPS−4 Chains of the KMPS4 (M=Ni, Pd) Compounds Studied by Molecular Orbital Calculations and Atomic Force Microscopy Measurements
✍ Scribed by M.-H. Whangbo; H. Bengel; S. Jobic; R. Brec
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 278 KB
- Volume
- 147
- Category
- Article
- ISSN
- 0022-4596
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✦ Synopsis
The 6exibility of the MPS ؊ 4 chains of KMPS 4 (M ؍ Ni, Pd) was examined by performing contact mode atomic force microscopy (AFM) measurements for the (001) surface of KNiPS 4 and also by performing extended HuK ckel tight binding calculations for the [M(PS 4 ) 2 ] 4؊ entities of KMPS 4 . The observed AFM images were analyzed by calculating the total electron density plots for an isolated [NiPS 4 ] ؊ slab of the (001) surface. Our calculations show that the PS 3؊ 4 ions are more strongly bound to the Pd 2؉ ions in KPdPS 4 than to the Ni 2؉ ions in KNiPS 4 , and that the bonding between the PS 3؊ 4 anions and M 2؉ (M ؍ Ni, Pd) cations is 6exible with respect to the rotational motions of the PS 3؊ 4 anions. The AFM images recorded for the (001) surface of KNiPS 4 indicate that the PS 3؊ 4 anions on the surface undergo a rotational relaxation when the scanning tip passes by.