Department of Physics and Astronomy
Condensed Matter and Materials Physics
Alex Shluger's group
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Sanliang Ling

About me

I obtained my B.Sc. in physics from University of Science and Technology of China (USTC) and my Ph.D. in computational/theoretical chemistry from Heriot-Watt University. I joined in Prof. Alex Shluger's group as a postdoctoral research associate in September 2011, working on the MORDRED (Modelling of the reliability and degradation of next generation nanoelectronic devices) project.


As part of the MORDRED project, we are interested in theoretical modelling of the structure and electronic properties of interfaces between metal and metal oxide.

1. Structure

Different techniques have been developed to prepare high-quality metal oxide films, such as molecular beam epitaxy (MBE). In most cases both the grown film and the metal substrate experience strain due to the lattice mismatch (see Figure below). We use atomistic modelling to study possible mechanisms of strain release in an MgO film induced by the lattice mismatch between MgO and silver substrate.

2. Electronic Properties

Various defects can be generated during the process of growing metal oxide on metal substrate. It is known that the formation of defects at interface will help to release the strain induced by lattice mismatch between metal oxide and metal. Among these defects, F centers (oxygen vacancies with trapped electrons) have received a lot of attention because of their possible role as active sites in heterogeneous catalysis. For metal-oxide interface, the electronic properties of F centers are even more interesting, because both the vacancy energy level and Fermi level of the metal substrate sit in the band gap of the metal oxide, which means if two energy levels get close to each other, charge might transfer from the vacancy energy level to the metal Fermi level, or from the metal Fermi level to vacancy energy level, depending on their relative positions. We aim to obtain a more accurate band alignment of the metal-oxide interface, which is of paramount importance on determining the relative stabilities of F centers, and to achieve this, we are working on a new approach for describing the metal-oxide interface, in which the oxide is treated by a non-local hybrid functional (such as PBE0, which gives better band gaps for insulators), and the metal is treated by a conventional GGA (such as PBE).


Sanliang Ling, Alex Shluger. “Modelling of Strain Release in Thin Oxide Films on Metal Substrates”. The 2012 WPI-AIMR Annual Workshop. Poster Presentation. 20-23 February 2012, Sendai, Japan.


Sanliang Ling, Donghai Mei, Maciej Gutowski. “A Theoretical Study of the Interactions of Hydrogen and Methanol with MO3 (M=W or Re) (001) Surfaces: The Effect of Heterostructures”. Catalysis Today 2011, 165, 41-48.

Sanliang Ling, Maciej Gutowski. “SSC: A Tool for Constructing Libraries for Systematic Screening of Conformers”. Journal of Computational Chemistry 2011, 32, 2047-2054. (Featured on cover)

M. Jozefowicz, M. Aleksiejew, A. V. Abramov, Sanliang Ling, M. Gutowski, J. Heldt, J. R. Heldt. “Influence of prototropic reactions on the absorption and fluorescence spectra of methyl p-dimethylaminobenzoate and its two ortho derivatives”. Journal of Fluorescence 2011, 21, 1749-1762.

Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski. “Comparison of Some Representative DFT and WFT Methods for the Studies of Amino Acids”. J. Comp. Chem. 2009, 30, 589-600.

Sanliang Ling, Wenbo Yu, Zhijian Huang, Zijing Lin, Maciej Haranczyk, Maciej Gutowski. “Gaseous Arginine Conformers and Their Unique Intramolecular Interactions”. Journal of Physical Chemistry A 2006, 110, 12282-12291.

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