Computational Nanotechnology

Recent Projects and publications in Reverse Chronological Order:

Quantum transport in nanostructures:

How well do polymers conduct when contacting a lead?

Michael Wimmer, Inanc Adagideli, Savas Berber, David Tománek, and Klaus Richter,
"Spin transport in rough graphene nanoribbons"
Phys. Rev. Lett. 100, 177207 (2008). [PDF] [BIBTeX reference]

Teng Yang, Savas Berber, and David Tománek,
"Compositional ordering and quantum transport in Mo6S9-xIx nanowires: Ab initio calculations"
Phys. Rev. B 77, 165426 (2008). [PDF] [BIBTeX reference]

Norbert Nemec, David Tománek and Gianaurelio Cuniberti,
"Modeling extended contacts to nanotube and graphene devices"
Phys. Rev. B 77, 125420 (2008). [PDF] [BIBTeX reference]

Igor Popov, Teng Yang, Savas Berber, Gotthard Seifert, and David Tománek,
"Unique Structural and Transport Properties of Molybdenum Chalcohalide Nanowires"
Phys. Rev. Lett. 99, 085503 (2007). [PDF] [BIBTeX reference]

K. S. Nagapriya, Savas Berber, Tzahi Cohen-Karni, Lior Segev, Onit Srur-Lavi, David Tománek and Ernesto Joselevich,
"Diameter-dependent conductance oscillations in carbon nanotubes upon torsion"
(submitted for publication). [PDF] [BIBTeX reference]

Norbert Nemec, David Tomanek, and Gianaurelio Cuniberti
"Contact Dependence of Carrier Injection in Carbon Nanotubes: An Ab Initio Study"
Phys. Rev. Lett. 96, 076802 (2006) [PDF] [BIBTeX reference]

How to engineer band gaps in nanostructures?
Kiseok Chang, Savas Berber, and David Tománek,
"Transforming carbon nanotubes by silylation: An ab initio study",
Phys. Rev. Lett. 100, 236102 (2008). [PDF] [BIBTeX reference]

David Tománek,
"Preface and Introduction to Carbon Nanotubes: Advanced Topics in the Synthesis, Structure, Properties and Applications", A. Jorio, M.S. Dresselhaus, G. Dresselhaus, (Eds.),
Topics in Applied Physics, Vol. 111, 2008, ISBN 978-3-540-72864-1 (Springer, Berlin, 2008). [PDF] [BIBTeX reference]

Jens Ekengren, Johan SjOholm, Daniel Ostling, Arne Rosen, and David Tománek,
"A comparison of the electronic structure and optical plasmons in Csx, Csx shells and C60Csx clusters",
(submitted for publication). [PDF] [BIBTeX reference]

Designing and tailoring new nanostructures:
Glen P. Miller, Jeremy Kintigh, Eunja Kim, Philippe F. Weck, Savas Berber, and David Tománek,
"Hydrogenation of Single-Wall Carbon Nanotubes Using Polyamine Reagents: Combined Experimental and Theoretical Study",
JACS 130, 2296 (2008). [PDF] [BIBTeX reference]

Albert G. Nasibulin, Peter V. Pikhitsa, Hua Jiang, David P. Brown, Arkady V. Krasheninnikov, Anton S. Anisimov, Paula Queipo, Anna Moisala, David Gonzalez, Günther Lientschnig, Abdou Hassanien, Sergey D. Shandakov, Giulio Lolli, Daniel E. Resasco, Mansoo Choi, David Tománek, and Esko I. Kauppinen,
"A novel hybrid carbon material",
Nature Nanotech. 2, 156 (2007). [PDF] [BIBTeX reference]

Mina Yoon and David Tomanek
"Targeted medication delivery using magnetic nanostructures"
J. Phys.: Condens. Matter 19, 086210 (2007).. [PDF] [BIBTeX reference]

David Tomanek
"Carbon-based nanotechnology on a supercomputer, Topical Review"
J. Phys.: Condens. Matter 17, R413 (2005).. [PDF] [BIBTeX reference]

David Tomanek
"Computational Nanotechnology: From Clusters to Devices"
AIP Conf. Proc. 777, 118 (2005).. [PDF] [BIBTeX reference]

Urszula Dettlaff-Weglikowska, Viera Skakalova, Ralf Graupner, Sung Ho Jhang, Byung Hoon Kim, Min-Gyu Kim, Lothar Ley, Yung Woo Park, Savas Berber, David Tomanek and Siegmar Roth
"Effect of SOCl2 treatment on electrical and mechanical properties of single wall carbon nanotube networks"
J. Am. Chem. Soc. 127, 5125 (2005). [PDF] [BIBTeX reference]

G. C. McIntosh, M. Yoon, S. Berber, and D. Tomanek
"Diamond Fragments as Building Blocks of Functional Nanostructures"
Phys. Rev. B 70, 045401 (2004). [PDF] [BIBTeX reference]

Savas Berber, Young-Kyun Kwon, and David Tomanek
"Bonding and Energy Dissipation in a Nanohook Assembly",
Phys. Rev. Lett. 91, 165503 (2003). [PDF] [BIBTeX reference]

Structure and ordering in polymer assemblies:

Original NIRT topic: self-assembly and ordering in complex polymer systems

Teng Yang, Savas Berber, Jun-Fu Liu, Glen P. Miller, and David Tománek,
"Self-assembly of long chain alkanes and their derivatives on graphite",
J. Chem. Phys. 128, 124709 (2008). [PDF]

Bogdan Diaconescu, Teng Yang, Savas Berber, Mikael Jazdzyk, Glenn Miller, David Tomanek and Karsten Pohl,
"Molecular self-assembly of funtionalized fullerenes on close-packed surface",
Phys. Rev. Lett. (2009). [PDF] [BIBTeX reference]

Shinya Okano and David Tománek,
"Effect of electron and hole doping on the structure of C, Si, and S nanowires",
Phys. Rev. B 75, 195409 (2007). [PDF] [BIBTeX reference]

Savas Berber, Eiji Osawa, and David Tomanek
"Rigid Crystalline Phases of Polymerized Fullerenes",
Phys. Rev. B 70, 085417 (2004). [PDF] [BIBTeX reference]

Electronic excitations in nanoscale systems:

Photo-Remedy

Yoshiyuki Miyamoto, Angel Rubio, and David Tomanek
"Real-time ab initio simulations of excited carrier dynamics in carbon nanotubes"
Phys. Rev. Lett. 97, 126104 (2006). [PDF] [BIBTeX reference]

Yoshiyuki Miyamoto, Savas Berber, Mina Yoon, Angel Rubio, David Tomanek
"Can Photo Excitations Heal Defects in Carbon Nanotubes?"
Chem. Phys. Lett. 392, 209 (2004). [PDF] [BIBTeX reference]

Yoshiyuki Miyamoto, Noboru Jinbo, Hisashi Nakamura, Angel Rubio, and David Tomanek
"Photodesorption of oxygen from carbon nanotubes"
Phys. Rev. B 70, 233408 (2004). [PDF] [BIBTeX reference]

Will photovoltaic devices survive the light?

Ramani K. Raman, Yoshie Murooka, Chong-Yu Ruan, Teng Yang, Savas Berber, and David Tománek,
"Direct observation of optically induced transient structures in graphite using ultrafast electron crystallography"
Phys. Rev. Lett. 101, 077401(2008). [PDF] [BIBTeX reference]

Savas Berber and David Tom\341nek,
"Modeling the destruction of realistic nanotube emitters: Relative role of charging and temperature",
Phys. Rev. B 77, 073407 (2008). [PDF] [BIBTeX reference]

Arkady V. Krasheninnikov, Yoshiyuki Miyamoto, and David Tománek,
"Role of electronic excitations in ion collisions with carbon nanostructures",
Phys. Rev. Lett. 99, 016104 (2007). [PDF] [BIBTeX reference]

Polarizability and hyperpolarizability

G. K. Kostov, J. M. Pacheco, and David Tom\341nek,
"Quantum Size Effects in the Polarizability of Carbon Fullerenes",
Phys. Rev. Lett. 92, 215501 (2004). [PDF] [BIBTeX reference]

Chemically interconnecting nanoparticles

Forming chains of Mo6 nanoparticles and Cyclacene rings connected by chemical linkers:

Igor Popov, Teng Yang, Savas Berber, Gotthard Seifert, and David Tomanek
"Unique Structural and Transport Properties of Molybdenum Chalcohalide Nanowires"
Phys. Rev. Lett. 99, 085503 (2007). [PDF] [BIBTeX reference]

Teng Yang, Shinya Okano, Savas Berber and David Tomanek
"Interplay between structure and magnetism in Mo12S9I9 nanowires"
Phys. Rev. Lett. 96, 125502 (2006). [PDF] [BIBTeX reference]

Glen P. Miller, Shinya Okano and David Tomanek
"Toward uniform nanotubular compounds: Synthetic approach and ab initio calculations"
J. of Chemical Physics 124, 121102 (2006). [PDF] [BIBTeX reference]

Mechanical properties of carbon nanomaterials

Thermal Contraction

Young-Kyun Kwon, Savas Berber, and David Tomanek
"Thermal Contraction of Carbon Fullerenes and Nanotubes"
Phys. Rev. Lett. 92, 015901 (2004). [PDF] [BIBTeX reference]

Young-Kyun Kwon, Savas Berber, and David Tomanek
"Reply to Comment on 'Thermal Contraction of Carbon Fullerenes and Nanotubes'"
Phys. Rev. Lett. 94, 209702 (2005). [PDF] [BIBTeX reference]

Growth Mechanics

Mina Yoon, Savas Berber, and David Tomanek
"Energetics and Packing of Fullerenes in Nanotube Peapods"
Phys. Rev. B 71, 155406 (2005). [PDF]

Mina Yoon, Seungwu Han, Gunn Kim, Sangbong Lee, Savas Berber, Eiji Osawa, Jisoon Ihm, Mauricio Terrones, Florian Banhart, Jean-Christophe Charlier, Nicole Grobert, Humberto Terrones, Pulickel M. Ajayan, David Tomanek
"The zipper mechanism of nanotube fusion: Theory and Experiment"
Phys. Rev. Lett. 92, 075504 (2004). [PDF] [BIBTeX reference]

Savas Berber and David Tomanek
"Stability differences and conversion mechanism between nanotubes and scrolls"
Phys. Rev. B 69, 233404 (2004). [PDF] [BIBTeX reference]

Seungwu Han, Mina Yoon, Savas Berber, Noah Park, Eiji Osawa, Jisoon Ihm, and David Tomanek
"Microscopic Mechanism of Fullerene Fusion"
Phys. Rev. B 70, 113402 (2004). [PDF] [BIBTeX reference]

G. C. McIntosh, M. Yoon, S. Berber, and D. Tomanek
"Diamond Fragments as Building Blocks of Functional Nanostructures"
Phys. Rev. B 70, 045401 (2004). [PDF] [BIBTeX reference]

Defects

Yoshiyuki Miyamoto, Angel Rubio, Savas Berber, Mina Yoon, David Tomanek
"Spectroscopic characterization of Stone-Wales Defects in Nanotubes"
Phys. Rev. BR 69, 121413 (2004). [PDF] [BIBTeX reference]

Yoshiyuki Miyamoto, Savas Berber, Mina Yoon, Angel Rubio, David Tomanek
"Can Photo Excitations Heal Defects in Carbon Nanotubes?"
Chem. Phys. Lett. 392, 209 (2004). [PDF] [BIBTeX reference]

Yong-Hyun Kim, Jin Choi, K. J. Chang, and David Tomanek
"Defective fullerenes and nanotubes as molecular magnets: An ab initio study"
Phys. Rev. B 68, 125420 (2003). [PDF] [BIBTeX reference]