Email: yxue@uamail.albany.edu

Degrees:

• Ph.D. Solid State Devices and Materials, Purdue University, 2000
• M.S. Physics, University of Massachusetts, 1996
• B.S. Mathematics, Peking University (China), 1991

Areas of research:

• Theoretical nanoscience and computational nanotechnology

Research Web site: http://www.albany.edu/~yx152122

Research description:

Prof. Xue is engaged in theoretical and computational study of fundamental phenomena and processes in functional nanostructures and their exploitation for application in information technology and medicine. The Xue group's current research centers on three interdisciplinary themes: The Science and Technology of Nanocomputing; Physics of Nano-Optics; and Soft Nanostructures and Self-Assembly.

The goals of the theory group research are three-fold: (1) to identify the unifying concepts that can be used to connect and communicate between different areas of nanoscience and nanotechnology; (2) to develop the theoretical methods that can be used to study any process of interest to nanoscience and nanotechnology; and (3) to create the simulation tools that can be used to compute any property of interest to nanoscience and nanotechnology.

Selected Publications:

Y. Xue and M. Chen, Dynamics of molecules translocating through carbon nanotubes as nanofluidic channels, to appear in Nanotechnology (2006)

C. Zhang, L.-L. Wang, H.-P. Cheng, X.-G. Zhang, and Y. Xue, Spin-dependent transport through a magnetic carbon nanotube-molecule junction, J. Chem. Phys. 124, 201107 (2006)

C. Zhang, Y. He, H.-P. Cheng, Y. Xue, M.A. Ratner, X.-G. Zhang, and P. Kristic, Current-voltage characteristics through a single light-sensitive molecule, Phys. Rev. B 73, 125445 (2006)

T. Shimazaki, Y. Xue, M.A. Ratner, and K. Yamashita, A Theoretical study of molecular conduction: III. A Nonequilibrium Green's Function-based Hartree-Fock approach, J. Chem. Phys. 124, 114708 (2006)

Y. Xue and M.A. Ratner, Molecular Electronics: From Physics to Computing, (Invited) in Nanotechnology: Science and Computation, edited by J. Chen, N. Jonoska, and G. Rozenberg (Springer, Berlin, 2006)

Y. Xue, Microscopic near-field optics of nanostructured systems, Proc. SPIE 5971, 597111 (2005)

Y. Xue and M.A. Ratner, Theoretical principles of single-molecule electronics: A chemical and mesoscopic view, Invited paper, Inter. J. of Quantum Chem. 102, 911 (2005)

Y. Xue and M.A. Ratner, Electron transport through semiconducting carbon nanotubes with heterometallic contacts, Nanotechnology 16, 5 (2005)

Y. Xue and M.A. Ratner, Scaling analysis of electrical transport through metal-semiconducting carbon nanotube interfaces: Evolution from the molecular limit to the bulk limit, Phys. Rev. B 70, 205416 (2004)

Y. Xue and M.A. Ratner, Nanomechanical modulation of single-electron tunneling through molecular-assembled metallic nanoparticles, Phys. Rev. B 70, 155408 (2004)

Y. Xue and M.A. Ratner, Local field effect in current transport through molecular electronic devices: Current density profiles and local nonequilibrium electron distributions, Phys. Rev. B 70, 81404 (2004)

C.W. Bauschlicher, A. Ricca, Y. Xue and M.A. Ratner, Current-voltage curves for molecular junctions: Pyrene versus diphenylacetylene, Chem. Phys. Lett. 390, 246 (2004)

C.W. Bauschlicher, J.W. Lawson, A. Ricca, Y. Xue and M.A. Ratner, Current-voltage curves for molecular junctions: The effect of CI substituents and basis set composition, Chem. Phys. Lett. 388, 427 (2004)

Y. Xue and M.A. Ratner, Scaling analysis of Schottky barrier at metal-embedded semiconducting carbon nanotube interfaces, Phys. Rev. B 69, 161402(R) (2004)

Y. Xue and M.A. Ratner, End group effect on electrical transport through individual molecules: A microscopic study, Phys. Rev. B 69, 85403 (2004)

Y. Xue and M.A. Ratner, Microscopic theory of single-electron tunneling through molecular-assembled metallic nanoparticles, Phys. Rev. B 68, 235410 (2003)

Y. Xue and M.A. Ratner, Schottky barrier at metal-finite semiconducting carbon nanotube interfaces, Appl. Phys. Lett. 83, 2429 (2003)

Y. Xue and M.A. Ratner, Microscopic study of electrical transport through individual molecules with metallic contacts: II. Effect of the interface structure, Phys. Rev. B 68, 115407 (2003)

Y. Xue and M.A. Ratner, Microscopic study of electrical transport through individual molecules with metallic contacts: I. Band lineup, voltage drop and high-field transport, Phys. Rev. B 68, 115406 (2003)

Y. Xue, S. Datta and M.A. Ratner, First-principles based Matrix Green's function approach to molecular electronic devices: General formalism, Chem. Phys. 281, 151 (2002)

Y. Xue, S. Datta and M.A. Ratner, Charge transfer and band lineup in molecular electronic devices: A chemical and numerical interpretation, J. Chem. Phys. 115, 4292 (2001)

M.P. Anantram, S. Datta and Y. Xue, Coupling of nanotubes with metallic contacts, Phys. Rev. B 61, 14219 (2000)

Y. Xue and S. Datta, Fermi-level alignment at metal-carbon nanotube interfaces: Application to scanning tunneling spectroscopy, Phys. Rev. Lett. 83, 4844 (1999)

Y. Xue, S. Datta, S. Hong, R. Reifenberger, J.I. Henderson and C.P. Kubiak, Negative differential resistance in the scanning spectroscopy of organic molecules, Phys.Rev. B 59, R7852 (1999)