The interaction mechanism of sodium dodecyl sulfonate (NaDS) with mineral fluorite has been investigated by Infrared Attenuated Total Reflection (ATR). Measurements have been done using a modified ATR cell which allows the study of powdered samples without previous manipulations. Adsorption experiments were carried out at 25°C and pH 6.5. Also measurements of the contact angle for water. glycer...

We report the results of our first-principles study based on density functional theory on the interaction of the nucleic acid base molecules adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U), with a single-walled carbon nanotube (CNT). Specifically, the focus is on the physisorption of base molecules on the outer wall of a (5, 0) metallic CNT possessing one of the smallest dia...

S. Gowtham,1 Ralph H. Scheicher,1,2,*,† Rajeev Ahuja,2,3 Ravindra Pandey,1,*,‡ and Shashi P. Karna4 1Department of Physics and Multi-Scale Technologies Institute, Michigan Technological University, Houghton, Michigan 49931, USA 2Condensed Matter Theory Group, Department of Physics, Box 530, Uppsala University, S-751 21 Uppsala, Sweden 3Applied Materials Physics, Department of Materials and Engi...

Available online 6 November 2012

.................................................................................................................................................. 8 Zusammenfassung ................................................................................................................................ 11 1. General Introduction ...............................................................................

We have investigated the physisorption states of H2 on Ag(111) surfaces. To clarify the accurate adsorption properties of H2 on Ag(111), we performed first-principles calculations based on spin-polarized density functional theory (DFT) with the semiempirical DFT-D2 method and the newly-developed exchange functional with the non-local correlation functional vdW-DF2 (rev-vdW-DF2). We constructed ...

The effect of microwaves on the functionalization of single-walled carbon nanotubes (SWNTs) by the diazonium method was studied. The usage of a new approach led to the identification of the strength of the interaction (physical or chemical) between the functional groups and the carbon nanotube surface. Moreover, the nature (chemical formula) of the adsorbed/grafted functional groups was determi...

The ability to tune the molecular interaction electronically can have profound impact on wide-ranging scientific frontiers in catalysis, chemical and biological sensor development, and the understanding of key biological processes. Despite that electrochemistry is routinely used to probe redox reactions involving loss or gain of electrons, electrical probing and tuning of the weaker noncovalent...