Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study

• Mudar A. Abdulsattar

Beilstein J. Nanotechnol. 2013, 4, 262–268, doi:10.3762/bjnano.4.28

• sometimes used in solid-state physics and nanocrystals [21][24]. It is also used in large molecules, such as RNA [25][26]. Conclusion As concluding remarks, we can note that the present theory can adequately reproduce many of the experimental data of infrared vibrational frequencies. This includes the 330

An NC-AFM and KPFM study of the adsorption of a triphenylene derivative on KBr(001)

• Antoine Hinaut,
• Adeline Pujol,
• Florian Chaumeton,
• David Martrou,
• André Gourdon and
• Sébastien Gauthier

Beilstein J. Nanotechnol. 2012, 3, 221–229, doi:10.3762/bjnano.3.25

• coefficient. There is in fact no simple relation between adsorption and diffusion energy, especially for large molecules with numerous degrees of freedom [32]. Moreover, a high adsorption energy is likely to induce surface restructuring, as observed in the present case. While such processes could be useful to

Synthesis and catalytic applications of combined zeolitic/mesoporous materials

• Jarian Vernimmen,
• Vera Meynen and
• Pegie Cool

Beilstein J. Nanotechnol. 2011, 2, 785–801, doi:10.3762/bjnano.2.87

• microporous nature causes accessibility problems and diffusion limitations for large molecules and viscous fluids [2][18]. In the specific case of TS-1 [19], only molecules with a kinetic diameter of maximally 0.6 nm (e.g., benzene) can access the structure and reach the active sites. This drastically limits

• mass transfer and accessibility problems for large molecules. In Figure 1b, four nanozeolites are bridged by interparticle mesoporous voids. In Figure 1c and Figure 1d on the other hand, “real” mesopores exist in combination with micropores, but in the case of Figure 1d the mesopores are only

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

• David M. Benoit,
• Bruno Madebene,
• Inga Ulusoy,
• Luis Mancera,
• Yohann Scribano and
• Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

• affected by the presence of a surface. Iterative perturbative screening of the configuration space When we consider large molecules, the main drawback of variational calculations is the rapid growth in the number of basis functions necessary in the VCI space. As the size of the molecule increases, the