Nanomanipulators from carbon nanotube bundles

I haven't had much time to fill this blog with useful info, so it seems I'll have to start with a presentation of my own research. A paper is up at arXiv [edit: and in Nanotechnology] describing what I believe to be a possible (though admittedly rather complicated) route to achieve very precise control over functional molecules in a scanning probe microscope.

This has been inspired by discussions with Danila Medvedev and by reading the email discussion on scanning probe mechanosynthesis between Chris Phoenix and Philip Moriarty. In particular, the place where Moriarty mentions the use of carbon nanotube probes (which seems somewhat obvious in retrospect), and the place where Phoenix suggests imaging a known substrate feature to calibrate the relative position of the probe tips in space (which seems a serious complication: it should be better to use probes with well-known tip structure, e.g., carbon nanotubes).

One of the problems with nanotubes is that, although the caps are normally more prone to chemical functionalization than the walls, you still don't know exactly where your functional group lands. However, it appears that (6,0) nanotubes should have caps with a single site that is especially chemically vulnerable: a carbon atom belonging to three pentagons at the very tip. Therefore such a nanotube could be used as a very thin scanning probe with a well-defined funtionalization site known in advance. However, this would only work for very tiny functional groups, since larger molecules would rotate freely around the single covalent bond, destroying all the benefits of site-specific functionalization.

This problem could be solved by using a bundle of several nanotubes and attaching a larger molecule by at least three points. The figure shows an adamantane molecule supported in this manner (C3 alkane chains are used to fit the too-small molecule on top of the bundle). You can also see that if individual nanotubes could be actuated, this could be utilized to tilt the molecule; together with three translations of the manipulator and the axial rotation (either of the manipulator or of the substrate) this would amount to the six degrees of freedom claimed in the paper title.

The rest of the paper is dedicated to explanations of exactly why I believe such a design (or a similar but much simpler which I haven't thought of yet) should be feasible with the technology that is either available presently or immediately accessible. Let's see if I can get this past the peer-review stage; in the meantime, everyone's comments and suggestions are most welcome!

Molecular simulation quotes #1

… if you really want to understand the detailed molecular interactions that make it go in a particular direction, make certain contacts, break other contacts, hydrolyze GTP, you know, form bonds, etcetera, and do it all amazingly accurately, then you do need a high resolution picture of those states. But, that’s not going to be enough. It’s going to take a lot of work by biochemists, by computational people who do molecular dynamics and things like that to really, eventually, understand it in the sense that we would understand, say, a more typical reaction.

~ Venkatraman Ramakrishnan, in his Nobel prize phone interview
http://nobelprize.org/nobel_prizes/chemistry/laureates/2009/ramakrishnan-telephone.html

First post

Hi! My name is Vasilii Artyukhov, and at the moment I've got no time to write much since I'm so busy working on a paper, but in time I hope I'll be posting here various molecular simulation related stuff, including both reviews of interesting work, my own research, and probably any other thoughts that may seem appropriate. I don't think the traffic is going to be too heavy anytime soon, so you can safely subscribe to the RSS feed. 

Publication list

Here's a comprehensive list of my scientific publications, starting from undergrad times and including publications in Russian.

Journal articles:

1. Equilibrium at the edge and atomistic mechanisms of graphene growth. V. I. Artyukhov, Y. Liu, and B. I. Yakobson. Proc. Natl. Acad. Sci. U.S.A. 109, 15136-15140 (2012). http://www.pnas.org/cgi/doi/10.1073/pnas.1207519109
2. [review] Unfolding the Fullerene: Nanotubes, Graphene and Poly-Elemental Varieties by Simulations. E. S. Penev, V. I. Artyukhov, F. Ding, and B. I. Yakobson. Adv. Mater. 24, 4956-4976 (2012). http://onlinelibrary.wiley.com/doi/10.1002/adma.201202322/abstract
3. Ripping Graphene: Preferred Directions. K. Kim, V. I. Artyukhov, W. Regan, Y. Liu, M. F. Crommie, B. I. Yakobson, and A. Zettl. Nano Lett. 12,  293-297 (2011). http://pubs.acs.org/doi/abs/10.1021/nl203547z
4. A model of single-electron transport. Calculation of the thermodynamic parameters for electron capture by the bound proton of oxyacids. A. S. Zubkov, V. I. Artyukhov, L. A. Chernozatonskii and O. S. Nedelina, Rus. J. Phys. Chem. B, 5, 748-764 (2011). http://www.springerlink.com/content/f2718344245g7827/
5. A six degree of freedom nanomanipulator design based on carbon nanotube bundles. V. I. Artyukhov, Nanotechnology 21, 385304 (2010). http://iopscience.iop.org/0957-4484/21/38/385304/
6. Theoretical Study of Two-Dimensional Silica Films. V. I. Artyukhov and L. A. Chernozatonskii, J. Phys. Chem. C 114, 9678-84 (2010). http://pubs.acs.org/doi/abs/10.1021/jp1016888
7. Structure and Layer Interaction in Graphite Fluoride and Graphane: A Comparative Computational Study. V. I. Artyukhov and L. A. Chernozatonskii, J. Phys. Chem. A 114, 5389-96 (2010). http://pubs.acs.org/doi/abs/10.1021/jp1003566
8. Vacancy-patterned graphene: A meta-material for spintronics. V. I. Artyukhov and L. A. Chernozatonskii, physica status solidi (b) 246, 2534 (2009). http://onlinelibrary.wiley.com/doi/10.1002/pssb.200982280/abstract
9. New phase of polymeric C60: double chains via [2+2] cycloaddition. V. I. Artyukhov, E. E. Belova, and L. A. Chernozatonskii, physica status solidi (b) 245, 2022 (2008). http://onlinelibrary.wiley.com/doi/10.1002/pssb.200879586/abstract
10. Quantum-chemical study of methane nitrosation with NO in the presence of superelectrophiles containing the trichloromethyl cation. A. L. Chistyakov, I. V. Stankevich, N. P. Gambaryan, I. S. Akhrem and V. I. Artyukhov, Doklady Phys. Chem. 414, 132 (2007). http://www.springerlink.com/content/9282587p12211p04/
11. Silica nanotube multi-terminal junctions as a coating for carbon nanotube junctions. L. A. Chernozatonskii, V. I. Artyukhov, and P. B. Sorokin, Phys. Rev. B 74, 045402 (2006). http://prb.aps.org/abstract/PRB/v74/i4/e045402
12. New hollow SiO2 clusters: Structure, energy and electronic characteristics. V. I. Artyukhov and L. A. Chernozatonskii, Fullerenes, Nanotubes, and Carbon Nanostructures 14, 545 (2006). http://www.tandfonline.com/doi/abs/10.1080/15363830600666670

Book chapters:

1. Silica Nanoclusters and Nanoparticles. V. I. Artyukhov and L. A. Chernozatonskii, in Nanoclusters and Nanostructured Surfaces, A. K. Ray (Ed.), ASP (2010). http://www.aspbs.com/nc.htm
2. О. С. Неделина, О. Н. Бржевская, Е. Н. Дегтярев, А. С. Зубков, В. И. Артюхов, Л. А. Чернозатонский, «Химические интермедиаты в фотомоделях синтеза АТФ».  Сб. Проблемы зарождения и эволюции биосферы, РАН, Книжный дом «ЛИБРОКОМ», 2008, С. 179-188. http://books.google.com/books/about/%D0%9F%D1%80%D0%BE%D0%B1%D0%BB%D0%B5%D0%BC%D1%8B_%D0%B7%D0%B0%D1%80%D0%BE%D0%B6%D0%B4%D0%B5%D0%BD%D0%B8%D1%8F_%D0%B8.html?id=ikAMRAAACAAJ