The reliability of density functional theory DFT methods for calculating Si-H, Si-Cl, and Si-Si bond energies is examined in reactions involving molecules and small clusters representing various surface sites appropriate for Si surface chemistry. Results are presented for systematic studies using a
Comparison of surface energies using various approaches and their suitability
✍ Scribed by R. R. Deshmukh; A. R. Shetty
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 322 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0021-8995
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✦ Synopsis
Abstract
The surface chemistry and surface energies of materials are important to performance of many products and processes—sometimes in as yet unrecognized ways. This article has been written for the researchers who wish to calculate solid surface energy (SE) from contact angle data. In this article, we describe various methods of calculations and their assumptions. The theoretical and experimental approaches for understanding the solid surface free energy using various methods are discussed in this article. Researchers concerned with many fields such as printing, dyeing, coating, adhesion, pharmaceuticals, composite materials, textiles, polymers, and ceramics should have interest in this topic. SE calculated by various methods for polyethylene surface treated in air plasma is discussed. Using contact angle data, the values of surface roughness using Wenzels equation, have been obtained and correlated to surface roughness calculated from AFM data. © 2007 Wiley Periodicals, Inc. J Appl Polym Sci 2008
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