Associate Professor Nicola Gaston

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Associate Professor

Research | Current

I am interested in understanding the development and variation of physical properties in materials as a function of size, from clusters of a few atoms, to large nanoparticles and bulk materials. My current research is focused on understanding the relationship between electronic structure and properties such as catalytic activity, chemical reactivity, conductivity and thermodynamic stability, and how this relates to the underlying structure (size, shape, composition) of the material.  We use a range of ab initio quantum mechanical techniques to describe electronic structure and the way it depends on the chemical and physical environment.

Teaching | Current

PHYSICS 203 Relativity and Quantum Physics (Quantum Physics; also as Course Coordinator)

PHYSICS 334 Statistical Mechanics and Condensed Matter Physics (Stat Mech; also as Course Coordinator)

PHYSICS 754 Condensed Matter Physics 

Postgraduate supervision

Students interested in any aspects of my research are encouraged to contact me: Dr Nicola Gaston for further information.  I am generally interested in supervising new students.

Previous students:


Completion date


Thesis Topic



Krista Steenbergen

Explaining greater than bulk melting temperatures in gallium clusters


PhD 2015 Udbhav Ojha Melting of nanoalloy clusters  
PhD 2017 Julia Schacht Superatomic clusters in assemblies

Current students:

  Start date Name Thesis title  



Dani Metin

Density functional models of perovskites for solar cells




James Gilmour

Transition metal clusters as superatoms

Superatomic states in nickel clusters: Revising the prospects for transition metal based superatoms




Nishat Sultana

Stability of perovskite interfaces




Joy Xu

Structural optimisation of superatomic assemblies





2016 - current: Postgraduate advisor, Physics: see the FAQ for postgrads that I maintain here

2015 - 2018: Deputy Director, Stakeholder Engagement, The MacDiarmid Institute for Advanced Materials and Nanotechnology

Committees/Professional groups/Services

2013 - 2015: President, New Zealand Association of Scientists

2011 - current: Council member, New Zealand Association of Scientists

2010 - current: Principal Investigator, The MacDiarmid Institute for Advanced Materials and Nanotechnology

Selected publications and creative works (Research Outputs)

  • Steenbergen, K. G., & Gaston, N. (2016). A two-dimensional liquid structure explains the elevated melting temperatures of gallium nanoclusters. Nano Letters, 16 (1), 21-26. 10.1021/acs.nanolett.5b02158
  • Hammerschmidt, L., Schacht, J., & Gaston, N. (2016). First-principles calculations of the electronic structure and bonding in metal cluster–fullerene materials considered within the superatomic framework. Phys. Chem. Chem. Phys, 18 (47), 32541-32550. 10.1039/C6CP04486G
  • Marsoner Steinkasserer, L. E., Paulus, B., & Gaston, N. (2015). Hybrid density functional calculations of the surface electronic structure of GdN. Physical Review B, 91 (23).10.1103/PhysRevB.91.235148
  • Schebarchov, D., & Gaston, N. (2011). Throwing jellium at gallium--a systematic superatom analysis of metalloid gallium clusters. Physical chemistry chemical physics : PCCP, 13 (47), 21109-21115. 10.1039/c1cp22190f
  • Gaston, N., Paulus, B., Wedig, U., & Jansen, M. (2008). Multiple minima on the energy landscape of elemental zinc: a wave function based ab initio study. Physical review letters, 100 (22)10.1103/physrevlett.100.226404


Contact details

Primary office location

Level 7, Room 723
New Zealand

Web links