Khoa học Bề mặt Chất rắn-2023

Chương 2
2. Basics of Two-Dimensional Crystallography
2.1 Three-Dimensional Lattices
2.2 Miller Indices for Crystal Planes
2.3 Two-Dimensional Lattices
2.4 Notation for Surface Structures
2.5 2D Brillouin zones
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2.1 Three-Dimensional Lattices

3D lattice can be visualized

as a set of points r' that fit:
where n, m, k are integers (0, ±1, ±2,...)
 2
2.1 Three-Dimensional Lattices

P I
 3
Conventional cell và Primitive cell

• The unit cell with the minimum volume is called a primitive cell (ô nguyên tố).
The primitive cell is a unit cell corresponding to a single basis.

• A conventional cell (which may or may not be primitive) is a unit cell with the full
symmetry of the lattice and may include more than one basis

C
A

E
D
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2.1 Three-Dimensional Lattices
14 Bravais lattices + 32 crystallographic 230 different
symmetry point groups space groups

http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=kv

……..
 5

Ví dụ: NiO cubic thuộc nhóm đối xứng 225 (Fm̅3m)

Conventional cell Primitive cell

a = b = c = 4.17 Å a = b = c = 2.95 Å
=== 90o ==  =60o
c b
c
b a
a
 6
2.2 Miller Indices for Crystal Planes
Các quy ước ký hiệu:

c Chỉ số Miller: (khl)

Họ chỉ số Miller (các mặt
mạng tương đương bởi
đối xứng): {khl}

Hướng mặt mạng: [khl]

-b
b Họ hướng mặt mạng (các
hướng mặt mạng tương
a đương do đối xứng): <khl>

(k h l) Ʇ [h k l]
-c
 2.3 Tow-Dimensional Lattices 7

2D lattice can be visualized

as a set of points r' that fit:
There are only 5 Bravais lattices in 2D:

Oblique lattice
Square lattice Rectangular
lattice

Hexagonal lattice Rhombic lattice

(Centered rectangular lattice)
 8
Câu hỏi?

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:
 Low-Miller-Index Planes of Some Important Crystals 9

Cấu trúc bề mặt của một chất rắn có thể được thành lập từ các
mặt chỉ số Miller của khối chất rắn đó.

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)
 10
Lục giác xếp chặt (ví dụ Zn)
 11
Different bulk truncated surface
sections of an ideal fcc nickel
single crystal
 12
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.
2.4 Notation for Surface Structures 13

2.4.1 Matrix Notation

superstructure
plane If as, bs and a, b are the basic translation
substrate vectors of the superstructure and substrate
plane planes, respectively, than they can be
linked by the equations:
as = M 11a + M 12b
bs = M 21a + M 22b
Hay viết dạng matrix:
Câu hỏi ?  a s   M 11 M 12   a 
 = 
a
 b s   M 21 M 22   b 
as
b Phải xác định matrix M!
 M 11 M 12 
bs
M= 
 M 21 M 22 
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2.4.2 Wood's Notation
If on a certain substrate surface X(hkl) (X: Au, Al, Si,…) 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:

X(hkl) − m  n − R o Rα : rotation operator

Ví dụ: Bề mặt Au(100):
2D rotation operator :
cos( ) − sin( )  Au(100) − 2  2 − R 45o
R =  
 sin( ) cos( ) 
as a a
α as
bs b

α b
bs Au
c
2.4.3 Some Examples 15
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2.4.3 Mối quan hệ giữa Wood notation và matrix notation

Tìm mối quan hệ giữa Wood notation và matrix notation, có nghĩa là:

 M 11 M 12 
cho X(hkl) − m  n − R o
hãy tìm M =  
 M 21 M 22 

With orthonormal unit vectors e1, e2, lattice vectors a, b of the

substrate surface can be represented by:

e1 = e 2 = 1; e1 .e 2 = 0
2 2
b
a và b được biểu diễn qua e1 và e2 : e2


a  a 0   e1  a
 = e 
  
b b cos( ) b sin( )  2  0 e1
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This relation can be inverted to yield:

 a 
m sin( −  ) m sin( )
 as  1  b  a 
 =   
 b s  sin( )  −n b sin( ) n sin( +  )   b 
 
 a 
Rotating the orthonormal vector set e1, e2 clockwise by an angle α
corresponds to a transformation:
e’2 e2
 e1   e '1   cos( ) sin( )   e1 
 → = e  α
 2  2 
e e ' − sin( ) cos( )  2  e’1
2D rotation operator
α

0 e1
 18
as = m a , bs = n b ,
Rotating the two lattice vectors a and b anticlockwise by an angle and
scaling each by a factor m and n, respectively, leads to transformed
overlayer lattice vectors as and bs, given by:
 a s   ma 0   e '1   ma 0  cos( ) sin( )   e1 
 =   =  e 
 s 
b nb cos( ) nb sin( )  2  
e ' nb cos( ) nb sin( )  − sin( ) cos( )  2 
 1 
sin( ) 0
 ma 0  cos( ) sin( )  1  a  a 
=     
 nb cos( ) nb sin( )  − sin( ) cos( )  sin( )  − 1 cos( ) 1  b 
 
 b b
 a 
m sin( −  ) m sin( )
 as  1  b  a 
 =   
 b s  sin( )  −n b sin( ) n sin( +  )   b 
 
 a 

 M 11 M 12   a s   M 11 M 12   a 
M=  = 
 M 21

M 22   b s   M 21 M 22   b 
 19
 a s   M 11 M 12   a 
Matrix notation:  = 
 b s   M 21 M 22   b 

Wood notation: X(hkl) − m  n − R o

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.
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 21
2.5 2D Brillouin zone

2.5.1 2D Reciprocal Lattice

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

given by the vectors
G = ha + kb
*
hk
* *

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

 22

Translation vectors and unit meshes of the real-space

and corresponding reciprocal2D Bravais lattices

oblique lattice rectangular lattice

hexagonal lattice centered rectangular lattice

 23
2.5.2 Brillouin Zone

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

second Brillouin first Brillouin c) Draw perpendicular

zone zone bisectors to the lines
joining the point to its
nearest neighbors
 24

Direct and reciprocal

lattices of two-
dimensional crystals.
 25
2.5.3 Projection of 3D Onto 2D Brillouin Zones

FCC:

BCC: