Phonon dispersion in poly(dimethylsilane)

被引：42

作者：

Agarwal, Ruchi ^{[1
]}

Tandon, Poonam ^{[1
]}

Gupta, Vishwambhar Dayal ^{[1
]}

机构：

[1] Univ Lucknow, Dept Phys, Lucknow 226007, Uttar Pradesh, India

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2006年 / 691卷 / 13期

关键词：

poly(dimethylsilane); phonon dispersion; density-of states; heat capacity; infrared spectra; Raman spectra;

D O I：

10.1016/j.jorganchem.2006.02.032

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In the present communication we report normal modes and their dispersion in polydimethylsilane (PDMS) [-Si(CH3)(2)-](n) using Urey-Bradley force field, which in addition to valence force field accounts for the non-bonded interactions in the gem and cis configurations and tension terms. The partially deuterated PDMS (PDMS-d(3)), i.e., (SiCH3CD3), and fully deuterated PDMS (PDMS-d(6)), i.e., (SiCD3CD3), are also studied to check the assignments and validity of the force field. Dispersion curves show two interesting features: (1) a divergence of dispersion curves following repulsion of species belonging to the same symmetry; (2) crossing between the two modes. In addition, heat capacity as a function of temperature via density-of-states is evaluated and some of the modes left unassigned by the earlier workers have been assigned. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：2902 / 2908

页数：7

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