SLIDE 1
Computation Analysis and Modeling of Crystalline Nanostructures
Author: George Nikoulis Supervisor: Joseph Kioseoglou
Tools Used
- Visual Studio
- C++
- Win32 API
- x86 Assembly
- __asm{ }
- Open GL
- libcmtd.lib
Computation Analysis and Modeling of Crystalline Nanostructures - - PowerPoint PPT Presentation
Computation Analysis and Modeling of Crystalline Nanostructures - - PowerPoint PPT Presentation
Computation Analysis and Modeling of Crystalline Nanostructures Author: George Nikoulis Supervisor: Joseph Kioseoglou Tools Used Visual Studio C++ Win32 API x86 Assembly __asm{ } Open GL libcmtd.lib Theory 7
SLIDE 2
SLIDE 3
7 Crystal Systems 14 Bravais Lattices 230 Space groups
Theory
SLIDE 4
Theory
SLIDE 5
- Uses two to four symbols
–Im3m , Pm
- First symbol specifies the Bravais Lattice
P — Primitive I — Body centered (from the German "Innenzentriert") F — Face centered (from the German "Flächenzentriert") C — Base centered R — Trigonal
Hermann-Mauguin
SLIDE 6
Hermann-Mauguin
SLIDE 7
- The number n show a spin symmetry around that axis with a
spin of (360/n). (n-fold axis)
- If the number has a minus symbol in front means we have a
rotoinversion axis which is a combination of rotation and a reflection.
- Screw axis (nm) with a symmetry of spin m*(360/n) and a
translation of 1/n of the primary axis
Hermann-Mauguin
SLIDE 8
- Letters specifies the type of reflection plane that is normal to
the axis
- M is a symmetry operation mapping all atoms through the mirror.
Hermann-Mauguin
SLIDE 9
Numbers the space groups from number 1 to 230.
International Tables for Crystallography
SLIDE 10
- Constructs a crystal, from a POSCAR. Multiply the unit cell in order to
construct a supercell.
- Cutting along {100} {110} {111} or {10-10} {11-20} {0001} or by a radius R.
- Builds a new POSCAR with the new crystal.
- The name indicates the surfaces we used or the specific nanoparticle we
chose.
Program
SLIDE 11
Ga2 N2 1.0 3.216290 0.000000 0.000000 ‐1.608145 2.785389 0.000000 0.000000 0.000000 5.239962 Ga N 2 2 Direct 0.333333 0.666667 0.500880 Ga 0.666667 0.333333 0.000880 Ga 0.333333 0.666667 0.124120 N 0.666667 0.333333 0.624120 N
POSCAR_GaN
SLIDE 12
Program
SLIDE 13
SLIDE 14
System: tetragonal Space group: I4/mmm Space group number: 139 a: 3.590 Å b: 3.590 Å c: 6.255 Å
Sphere
Pd-H-Na
SLIDE 15
System: Cubic Space group: Fm‐3m Space group number: 225 a: 4.025 Å b: 4.025 Å c: 4.025 Å
Figure1
Na-Cl
SLIDE 16
SLIDE 17
System: Cubic Space group: Fm‐3m Space group number: 225 a: 3.8907 Å b: 3.8907 Å c: 3.8907 Å α: 90.000° β: 90.000° γ: 90.000°
Cube
Pd
Junlei Zhao et al. Formation Mechanism of Fe Nanocubes (2016)
SLIDE 18
Construction
Sung Joo Kim et al Chemistry of Materials 29 (5), 2016‐2023, (2017) Vyacheslav Gorshkov et al “Shape Selection in Diffusive Growth of Colloids and Nanoparticles” Panagiotis Grammatikopoulos et al “Coalescence‐induced crystallization wave in Pd nanoparticles”
SLIDE 19
System: Cubic Space group: Fm‐3m Space group number: 225 a: 3.524 Å b: 3.524 Å c: 3.524 Å α: 90.000° β: 90.000° γ: 90.000°
Figure2
Ni
Beilstein J Nanotechnol 2015; 6: 361–368.
SLIDE 20
Ti Crystal System: hexagonal Space group: P63/mmc Space group number: 194 a: 2.939 Å b: 2.939 Å c: 4.641 Å α: 90.000° β: 90.000° γ: 120.000°
Hexagonal
Ti
GaN Crystal System: hexagonal Space group: P63mc Space group number: 186 a: 3.216 Å b: 3.216 Å c: 5.240 Å α: 90.000° β: 90.000° γ: 120.000° Christine Vauthier, Gilles Ponchel “Polymer Nanoparticles for Nanomedicines”
SLIDE 21
{10-10} and {11-20} family
SLIDE 22
{10-10} and {11-20} family
SLIDE 23
{11-20} family looking at (0001)
SLIDE 24
{11-20} family looking at (0001)
SLIDE 25
{11-20} family looking at (11-20)
SLIDE 26
{11-20} family looking at (11-20)
SLIDE 27
{10-10} family looking at (0001)
SLIDE 28
{10-10} family looking at (0001)
SLIDE 29
{10-10} family looking at (10-10)
SLIDE 30
{10-10} family looking at (10-10)
SLIDE 31
System: Cubic Space group: Im‐3m Space group number: 229 a: 2.91 Å b: 2.91 Å c: 2.91 Å α: 90.000° β: 90.000° γ: 90.000°
Wulff Construction {100} dominance
Cr
Sung Joo Kim et al Chemistry of Materials 29 (5), 2016‐2023, (2017)
SLIDE 32
System: Cubic Space group: Im‐3m Space group number: 229 a: 2.91 Å b: 2.91 Å c: 2.91 Å α: 90.000° β: 90.000° γ: 90.000°
Wulff Construction {110} dominance
Cr
Sung Joo Kim et al Chemistry of Materials 29 (5), 2016‐2023, (2017)
SLIDE 33
System: Cubic Space group: Im‐3m Space group number: 229 a: 2.91 Å b: 2.91 Å c: 2.91 Å α: 90.000° β: 90.000° γ: 90.000°
Rhombic Dodecahedron
Cr
Evelyn Auyeung et al, 505,73–77(02 January 2014)
SLIDE 34
Rod‐like
Sung Joo Kim et al, Chemistry of Materials 29 (5), 2016‐2023, (2017)
SLIDE 35
System: Cubic Space group: Fm‐3m Space group number: 225 a: 4.08 Å b: 4.08 Å c: 4.08 Å α: 90.000° β: 90.000° γ: 90.000°
Ag
Cuboctahedron
- H. Hofmeister et al, Shape and internal structure of silver nanoparticles (2005)
SLIDE 36
- Cubic {100} {110} {111}
- Hexagonal {10-10} {11-20} {0001}
- Any other surface
- More I/O types
- Easy to use, Friendly environment
- Optimization
Conclusion
SLIDE 37