2003
DOI: 10.1002/pssb.200301557
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On the influence of non‐nearest neighbor interactions and anharmonicity on the atomic properties of a crystal surface: one‐dimensional model

Abstract: PACS 68.35.Ja, 68.35.Md We describe self-consistently the effects of non-nearest neighbor interactions and anharmonicity on the atomic properties of a crystal surface. An approach is developed based on the unsymmetrized selfconsistent field approximation (USF). The structural, dynamical and thermodynamic properties of a semiinfinite linear chain are studied in the classical limit. Expressions for the lattice relaxation in the vicinity of the surface, the mean-squared atomic displacements and for the surfac… Show more

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Cited by 2 publications
(1 citation statement)
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“…Moreover, the presence of such effect is more convincing when it is exhibited in a band which is not nanotube diameter sensitive. Theoretical studies based on unsymmetrized self-consistent approximation, by Rabelo et al 24 show that in addition to the nearest neighbors, the nonnearest neighbors give significant contribution to the crystal's surface atomic properties such as lattice relaxation and dynamics, which are relevant to the optical phonons of the DWNTs. Therefore, the additional interactions ͑force constants and charge transfer͒ due to the Se atoms incorporated in the inner tube space inevitably have changed the phonon characteristics of the DWNTs.…”
Section: Resultsmentioning
confidence: 99%
“…Moreover, the presence of such effect is more convincing when it is exhibited in a band which is not nanotube diameter sensitive. Theoretical studies based on unsymmetrized self-consistent approximation, by Rabelo et al 24 show that in addition to the nearest neighbors, the nonnearest neighbors give significant contribution to the crystal's surface atomic properties such as lattice relaxation and dynamics, which are relevant to the optical phonons of the DWNTs. Therefore, the additional interactions ͑force constants and charge transfer͒ due to the Se atoms incorporated in the inner tube space inevitably have changed the phonon characteristics of the DWNTs.…”
Section: Resultsmentioning
confidence: 99%