Nguyen Thanh Si, Nguyen Thi Bao Trang, Minh Tho Nguyen, Pham Vu Nhat
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Gold nanotube self-assemblage from tubular W2@Au16 cluster
Context
While the pure Au16 cluster tends to exist in a 3D cage shape, the doubly doped W2@Au16 is found to prefer a tubular form containing three five-membered Au rings stabilized by the W2 dimer vertically placed inside a tube-like Au16 framework. Formation of self-assembled nanotubes containing five-membered Au rings from the tube-like W2@Au16 cluster is also feasible, and such a tubular structure constitutes an ideal building block for generating gold-assembled nanotubes, providing us with a useful approach for designing some novel tailor-made materials with interesting optoelectronic properties.
Methods
Density functional theory (DFT) calculations using the TPSS functional and the cc-pVDZ-PP basis set are employed to determine some noticeable effects of the doping of the W2 dimer on the structure, stability, and optical properties of pure Au16 gold clusters.
期刊介绍：
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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