Chemisorption on substrates with long-range interactions

Taferner, W.T.; Davison, S. G.

doi:10.1016/s0009-2614(97)00249-2

Cited by 1 publication

(2 citation statements)

References 15 publications

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“…Because f(, ) Ͼ 0 by (19), the nature of the stationary point depends entirely on the sign of S, being maximum (minimum) for S Ͼ 0(S Ͻ 0). Moreover, as two adjacent maxima or minima are not possible, this shows that there is either one or zero solutions of (23) in 0 Ͻ Ͻ .…”

Section: Band Structure Analysismentioning

confidence: 99%

“…Originally, the simple power law approach was devised in formulating a many-neighbor approach to bond interactions [14]. The method was then employed in band structure studies of binary [15,16] and sp-hybrid [17] systems, and also found use in Green function surface state [18] and chemisorption [19] calculations, as well as those on molecular switch transmission [20].…”

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confidence: 99%

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Multisite bond and overlap treatment of polymer‐chain band structure

Sulston

Davison

Burrows

2003

Int J of Quantum Chemistry

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ABSTRACT:The usual tight-binding (TB) approximation, employed in electronic structure calculations, is extended to include the more-distant neighbor sites than the first. In doing so, a simple power law is adopted to describe the bond and overlap contributions, which enables the energy dispersion relation to be obtained in a closed analytic form. The resulting energy band structure has markedly different features from its TB counterpart to which it reduces in the appropriate limits. In particular, local extrema always occur at the TB stationary values, although these may not both be band edges. Another intermediate critical point may arise, which is one of the band edges, the other being located at one of the TB extrema.

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Section: Band Structure Analysismentioning

confidence: 99%