Khoa học Bề mặt Chất rắn

Chương 2

2. Basics of Two-Dimensional Crystallography

2.1 Two-Dimensional Lattices
2.2 Miller Indices for Crystal Planes
2.3 Notation for Surface Structures
2.4 2D Brillouin zones
2.1 Two-Dimensional Lattices
 3D lattice can be visualized as a set of points r' that fit :

where n, m, k are integers (0, ±1, ±2, ... )

2D lattice can be visualized as a set of points r' that fit :

The parallelogram with sides a and b is called a unit cell or a mesh.

The unit cell with the minimum area is called a primitive cell
The Primitive Cell
A primitive cell of a Bravais lattice is the smallest region which when
translated by all different lattice vectors can “tile” or “cover” the
entire lattice without overlapping

Two different choices of primitive cell

The primitive cell is not unique
The Wigner-Seitz Primitive Cell
The Wigner-Seitz (WS) primitive cell of a Bravais lattice is a special kind of
a primitive cell and consists of region in space around a lattice point that
consists of all points in space that are closer to this lattice point than to
any other lattice point

The Wigner-Seitz primitive cell is unique

2.2 Miller Indices for Crystal Planes

Cấu trúc bề mặt của

-b
một chất rắn có thể
b được thành lập từ
các mặt chỉ số Miller
a của khối chất rắn đó

-c
 Low-Miller-Index Planes of Some Important Crystals

Các bề mặt của

tinh thể lập
phương tâm mặt
(ví dụ: Cu)

Các bề mặt của

tinh thể lập
phương tâm khối
(ví dụ: Fe)
Lục giác xếp chặt (ví dụ Zn)
High-Miller-Index Stepped Surfaces

The notation of stepped surface:

here (ht kt lt ) and (hs ks ls) are the Miller indices of the terrace
plane and step plane, respectively, and n gives the number of
atomic rows in the terrace parallel to the step edge.
 2.3 Notation for Surface Structures
2.3.1 Matrix Notation

If as, bs and a, b are the basic translation vectors of the

superstructure and substrate planes, respectively, than they can be
linked by the equations

The values of the matrix elements Gij determine whether the structure
of the surface is commensurate or incommensurate with respect to
the substrate.
2.3.2 Wood's Notation

If on a certain substrate surface X(hkl) a superstructure is

formed with the basic translation vectors of

as  m a , bs  n b ,
and with the rotation angle of φ0, then this surface
structure is labeled as

as a
Rφ0 : rotation angle
bs
cos   sin   φ
2D rotation matrix: R( )  
 sin  cos   φ b
c
2.3.3 Some Examples
 2.3.3 Wood notation and matrix notation

Wood notation reads as follows

or

With orthonormal unit vectors e1, e2, lattice vectors R1, R2 of the
substrate surface can be represented by:

R2
e1

Ф
R1
0 e2
This relation can be inverted to yield

Rotating the orthonormal vector set e1, e2 clockwise by an angle α

corresponds to a transformation e2
e’2

α
e’1

α
0 e1
Rotating the two lattice vectors R1, R2 anticlockwise by an angle and
scaling each by a factor γ1 and γ2, respectively, leads to transformed
overlayer lattice vectors R’1, R’2, given by
 
Matrix notations are three pertinent cases:
I. When all matrix elements mij are integers, the lattices of the surface
region and the bulk substrate are simply related. The surface lattice is
called a simple superlattice.
II. When all matrix elements mij are rational numbers, the two lattices are
rationally related. The surface is said to have a coincidence structure,
and the superstructure is referred to as commensurate.
III. When at least one matrix element mij is an irrational number, the two
lattices are irrationally related, and the superstructure is termed
incoherent or incommensurate.
Wood and matrix
notation of
reconstructed
surfaces of cubic and
hexagonal crystals
 2.4 2D Brillouin zones

2.4.1 2D Reciprocal Lattice

The 2D reciprocal lattice is a set of points whose coordinates are

given by the vectors

where h, k are integers (0, ±1, ±2, ... ) and the primitive translation
vectors, a* and b*, are related to the primitive translation vectors
of the real-space lattice, a and b, as

where n is a unit vector normal to the surface

 Translation vectors and unit meshes of the real-space and
corresponding reciprocal2D Bravais lattices: (a) oblique lattice; (b)
rectangular lattice (the square lattice is essentially the same with
lal = Ibl); (c) hexagonal lattice; (d) centered rectangular lattice
 2.4.2 Brillouin Zone
A Wigner-Seitz primitive cell in the reciprocal lattice is referred to
as the first Brillouin zone.

a) Two dimensional square lattice b) Draw lines from a given lattice point
to all of its nearest neighbors

c) Draw perpendicular
bisectors to the lines
joining the point to its
nearest neighbors
d) The Wigner-Seitz cell is identified as
the innermost region bounded by the
perpendicular bisectors. It is shown in the
figure as the shaded region.
Direct and reciprocal
lattices of two-
dimensional crystals.
 2.4.3 Projection of 3D Onto 2D Brillouin Zones

FCC:

BCC: