Structure and Stability of GeAu{sub n}, n = 1-10 clusters: A Density Functional Study
- Department of Physics, Center of Advanced Studies in Physics, Panjab University, Chandigarh, India-160014 (India)
- DEP, Punjab Technical University, Jalandhar, Punjab 144601 (India)
The structures of Germanium doped gold clusters GeAu{sub n} (n = 1-10) have been investigated using ab initio calculations based on density functional theory (DFT). We have obtained ground state geometries of GeAu{sub n} clusters and have it compared with Silicon doped gold clusters and pure gold clusters. The ground state geometries of the GeAu{sub n} clusters show patterns similar to silicon doped gold clusters except for n = 5, 6 and 9. The introduction of germanium atom increases the binding energy of gold clusters. The binding energy per atom of germanium doped cluster is smaller than the corresponding silicon doped gold cluster. The HUMO-LOMO gap for Au{sub n}Ge clusters have been found to vary between 0.46 eV-2.09 eV. The mullikan charge analysis indicates that charge of order of 0.1e always transfers from germanium atom to gold atom.
- OSTI ID:
- 21612347
- Journal Information:
- AIP Conference Proceedings, Vol. 1393, Issue 1; Conference: ICACNM-2011: International conference on advances in condensed and nano materials, Chandigarh (India), 23-26 Feb 2011; Other Information: DOI: 10.1063/1.3653673; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
74 ATOMIC AND MOLECULAR PHYSICS
77 NANOSCIENCE AND NANOTECHNOLOGY
ATOMS
BINDING ENERGY
CHARGE EXCHANGE
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ENERGY GAP
EV RANGE
GERMANIUM
GOLD
GROUND STATES
INTERMETALLIC COMPOUNDS
MOLECULAR CLUSTERS
NANOSTRUCTURES
PHASE STABILITY
SILICON
ALLOYS
CALCULATION METHODS
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY RANGE
MATERIALS
METALS
SEMIMETALS
STABILITY
TRANSITION ELEMENTS
VARIATIONAL METHODS