‘’ATOMIC STRUCTURE AND

BONDING’’

MSE 225-Introduction to Materials Science

 Outline
• Atomic Structure
(Fundamental concepts, Atomic models (Bohr and Wave-
Mechanical Atomic Model), Electron configurations)

• Periodic Table
(Classification of elements, their characteristics)

• Atomic Bonding in Solid Materials

(Primary Bonding:Ionic, covalent, metallic bonds)

(Secondary bonding: Fluactuating Induced Dipole, Polar

Molecule-Induced Dipole, Permanent Dipole Bonds)
 Why atomic structure is
Various
important?
properties of solid materials depend on atomic
properties of the material

Type of atomic arrangements

 Crystalline
 Amorphous

Type of bonding (interactions among the atoms)

 Melting temperature (Tm),

 Coefficient of thermal expansion(α),
 Mechanical properties
 ..etc
 Why atomic structure is
important?
Graphite and Diamond
Different types of atomic bonding for carbon
atoms

diamond
graphite

Graphite: Soft and greasy feel

Diamond: A very hard material
 Atomic Structure
Atom = nucleus (protons+neutron) and electrons

Electrons are negatively(-) charged,

Protons are positively(+) charged
Neutrons are electrically neutral “particles.”

Charge of an electron = - 1.60x10-19 C

Charge of a proton = +1.60x10-19 C

 Atomic Number (Z): Number of protons in the nucleus

 Electrically neutral atom; # protons = #electrons
Mass of an Atom
 Atomic mass (A) for an atom

A= masses of protons(Z)+masses of neutrons(N)

Mass of proton = mass of neutrons=1.67x10-27 kg
Mass of electron= 9.11x10-31 kg
Mass of an Atom
 Atoms with two or more atomic masses (ISOTOPES)
For all atoms of an element the number of protons are the
same, but the number of neutrons may vary, which changes
the atomic mass,

Example: 12C, 13C, 14C

 Atomic Weight:
Weighted average of the atomic masses of the
atom’s naturally occuring isotopes
The atomic mass unit (amu)
It is used for the computation of atomic weight.

Scale: 1 amu= 1/12 of the atomic mass of the Carbon

(C)

(A=12,00000 for carbon 12 isotope)

1 amu/atom= 1 g/mol ( 1 mol of a substance=6.023x1023 atoms)

For example: Fe
A=55.85 amu/atom or 55.85 g/mol (this is most commonly used
form)
 Structure of Atom
1. BOHR ATOMIC MODEL:

1) Electrons are assumed to be positioned around the nucleus in discrete orbitals

2) Position of the electron is more or less well defined in its orbital.

Nucleus: Z = # protons
N = # neutrons
Energy of Electrons
Bohr Atomic model describe the electrons in terms of;

Position (orbitals)
Energy (quantized energy levels by Rydberg
equation).
Energy of hydrogen electron states
E= - (2π2me4/n2h2) = - (13.6/n2) eV

e: electron charge
m: electron mass
n: principal quantum number or principal energy
levels (1,2,3,….)
h:Planck’s constant
 Energy of Electrons

An electron can change its energy level

To a higher level by absorbing energy, to a lower
level by emitting energy

Example:
n=1  E1 = -13.6 eV
E2>E1
n=2  E2 = - 3.4 eV

If electron changes its energy level from 1 to 2 (from lower to

higher energy level)
It must absorb energy, and the amount of energy absorbed;
E =E2 - E1 = -3.4 – (-13.6) = 10.2 eV
Allowed energy levels for hydrogen electron in Bohr Model

Ionization energy:
Energy required to remove the electron completely from the
atom

Ionization energy for hydrogen electron is 13,6 eV

Figure.The first three electron energy states for the Bohr hydrogen aton

* Bohr’s model was not able to explain quantitatively the spectra of

the atoms more complex than hydrogen and the model could not
have been modified.
 2, WAVE-MECHANICAL MODEL:
 Limitations of Bohr model was resolved by this model and electrons are
considered to behave both wave-like and particle-like.

Electrons are no longer treated as a particle moving in discrite orbitals.

Position of electron is described by a probability distribution or electron cloud

Heisenberg’s uncertainty principle;

Position and momentum of a small particle such
as an electron can not be determined
simultaneously.

BOHR MODEL WAVE-MECHANICAL MODEL

Since the position of an electron can

not be precisely determined, an
electron charge cloud density
distribution is used
Motion of electron around its nucleus and its energy is
characterized by 4 QUANTUM NUMBERS (n, l, ml, ms)

1) Principal quantum number,n:

Represents main energy levels for the electrons or shells (n=1 to 7 )
n=1 (first shell, K) n= 2 second shell(L), so forth... or

2) Secondary quantum number, l:

Specifies subenergy levels within the main energy
levels(subshells) and related to shape of the electron subshell

l=0..n-1
Number designation of l: 0 1 2 3 4 5....
Letter designation of l : s p d f g h

Principle quantum Shell Designation Subshells

number, n

1 K s

2 L s,p

3 M s,p,d

4 N s,p,d,f
3) Magnetic quantum number, m l:
Number of orbitals or energy states for each subshell
ml=2l+1
Example: For a given l, ml can range from +l to –l
l=0 (s subshell)  ml = 1 energy state (0)
l=1 (p subshell)  ml = 3 energy states (+1, 0, -1)
l=2 (d subshell)  ml = 5 energy states (+2,+1, 0, -1,-2)

Pauli’s Exclusion Principle:

No two electrons can have the identical values for all four of their quantum
numbers

4) Electron spin quantum number, ms:

Specifies two allowed spin directions for an electron.
ms = +1/2 and -1/2
Orbitals
Orbital Shapes Electron density in s and p- orbitals
 Comparison of electron energy states in
Bohr and Wave-mechanical Models

BOHR MODEL WAVE-MECHANICAL MODEL

The maximum number of electrons in each shell in an atom is 2n 2
***Electrons fill up the
lowest possible
energy states in the
electron shells and
subshells
 Electron Configurations
 Represents the manner in which the states are occupied

 The number of electrons in each subshell is indicated by a

superscript after the shell-subshell designation.

Example:
H 1s1
He 1s2
Na 1s22s22p63s1

Na 1s22s22p63s1
p subshell has three orbitals:
ml=-1,0,+1, each of these orbitals
Principal quantum number,n contains 2 electrons
(SHELL K,L,M,..)

Secondary quantum number,l s subshell has one orbital: ml=0

Orbital contains 2 electrons
(SUBSHELL; s,p,d,f)
Valance Electrons:The electrons occupying the outermost
shell

These electrons participate in bonding. Many of the physical and

chemical properties of solids are based on these valence electrons.
Stable electron configurations
• have complete s and p subshells
• tend to be unreactive. (inert, or noble, gases)

Z Element Configuration
2 He 1s2
10 Ne 1s22s22p6
18 Ar 1s22s22p63s23p6
36 Kr 1s22s22p63s23p63d104s24p6
 Survey of Elements
* Most of the elements are not stable.
Element Atomic # Electron configuration
Hydrogen 1 1s1
Helium 2 1s2 (stable)
Lithium 3 1s22s1
Beryllium 4 1s22s2
Boron 5 1s22s22p1
Carbon 6 1s22s22p2
... ...
Neon 10 1s22s22p6 (stable)
Sodium 11 1s22s22p63s1
Magnesium 12 1s22s22p63s2
Aluminum 13 1s22s22p63s23p1
... ...
Argon 18 1s22s22p63s23p6 (stable)
... ... ...
Krypton 36 1s22s22p63s23p63d104s246 (stable)
 Periodic Table

 Elements are classified according to electron configuration.

 Same column, or group, have similar chemical and physical properties

due to similar valence electron configurations

 These properties change gradually and systematically across each period

moving horizontally.
 Periodic Table
Atomic Number(Z) +
Periodic Table
 Periodic Table

Groups are designated at the top by the numbers 0-7

and by the letters A and B.

A group elements- Representative or main group elements

B group elements- Transition elements
 Periodic Table
*Group 0: inert gases (filled electron shells)

*Group IA and IIA are alkali (except H) and alkaline

earth metals

*Group IIIA, IVA and VA elements have characteristics

between metal and nonmetals because of their
valence electron configurations.

*Group VIIA (halogens) and VIA elements= one and

two electrons deficient respectively from having
stable configurations.

*Groups from IIIB to IIB are transition metals,

 Electropositive and Electronegative Elements

Electropositive elements: Elements capable of giving

up their electrons to become positively charged ions
(located on the left of the table.)

Electronegative elements: Elements ready to accept

electrons to form negatively charged ions or to share
their electrons.
Electropositive and Electronegative Elements

Electropositive elements: Electronegative elements:

Readily give up electrons Readily acquire electrons
to become + ions. to become - ions.
 Electronegativity
The degree to which an atom attracts electrons to itself

• Ranges from 0.7 to 4.0

• Large values: tendency to acquire electrons.

Smaller electronegativity Larger electronegativity

 Atomic Bonding in Solids
Force vs. Interatomic distance curve

Fnet = FAttractive + FRepulsive

 Atomic bonding can be

explained by interaction of
two isolated atoms
 Atomic Bonding in Solids
Force vs. Interatomic distance curve

 Physical properties are

related to interatomic forces
that bind the atoms together

ro
Enet = F dr
net


Enet = EAttractive + ERepulsive

 Bonding energy, Eo
Energy required to seperate these two atoms to an infinite
seperation

Bonding energy (Eo); Solids >Liquids > Gases

1) Bonding arises from the tendency of the atoms to assume

stable electron structures
2) Valance electrons are involved
3) Nature of bond depends on the electron structure
 Properties related to bonding
Bond energy, Eo
Energy (r)

unstretched length
ro
r
E o=
“bond energy”

1) Melting Temperature, Tm
Energy (r)
Tm is larger if Eo is larger.

ro
r
smaller Tm

larger Tm
 2) Coefficient of thermal expansion, α
length, L o coeff. thermal expansion
unheated, T1
L L
=(T2-T 1)
heated, T2 Lo

• α ~ symmetry at ro

Energy  is larger if Eo is smaller.

ro
r
larger 

smaller 
3) Elastic Modulus, E
cross
sectional Elastic modulus
length, L o
area Ao
undeformed F L
L =E
Ao Lo
deformed F

• E ~ curvature at ro

Energy
E is larger if Eo is larger.
unstretched length
ro
r
smaller Elastic Modulus

larger Elastic Modulus

 Types of Bondings

1)Primary Bonding:
 Ionic bonding
 Covalent bonding
 Metallic bonding

2)Secondary bonding:
 Fluactuating Induced Dipole
 Polar Molecule-Induced Dipole
 Permanent Dipole Bonds
 Ionic Bonding

 Found in compounds formed by metallic and

nonmetallic elements (occurs between + and – ions)

Requires electron transfer

Large difference in electronegativity is required

The ionic bonding is nondirectional, that is the

magnitude of the bond is equal in all directions.

The predominant bonding in ceramics is ionic.

 Ionic Bonding

• Example: NaCl
Na (metal) Cl (nonmetal)
unstable unstable Enet= Eatt. + Erep.
electron

Na (cation)
+ - Cl (anion)
stable Coulombic stable Enet= - (A/r) + B/rn
Attraction

B, and n are constants. n is

approximately 8.

(A = (Z1Z2e2/4πo) + B/rn)
Give up electrons Acquire electrons
 Covalent Bonding

 Stable electron configurations are assumed by

sharing of electrons between adjacent atoms.

 Covalent bonding is directional

 It forms between two specific atoms and may exist

only in the direction between one atom and another.
 Covalent Bonding
• Example: CH4(methane)
H feels like helium electron configuration, while C
feels like neon electron configuration.
C: has 4 valence e, needs 4 more

H: has 1 valence e, needs 1 more

• Molecules with nonmetals
• Molecules with metals and nonmetals
• Elemental solids (RHS of Periodic Table)
• Compound solids (about column IVA)
 Number of covalent bonds

Number of covalent bonds= 8-N’

N’= number of valence electrons

Example: Cl atom
7 valence electrons, an atom can have maximum 1
more bond (completing the valence orbital
electron number to eight)

Covalent bonds may be extremely strong (like in

diamonds) or may be weak (like in Bismuth).

Polymeric materials are covalently bonded materials.

.
 %Ionic character

Some bonds are partially ionic and partially

covalent. The degree of either bond is controlled
by the electronegativities of the composing
atoms.

%ionic character = (1-e-(0.25)(XA-XB)2)x100

(XA and XB are the electronegativities of

the respective elements)

As the electronegativity difference gets

higher, the bonding becomes more ionic.
 Metallic Bonding
 Valence electrons are not bound to any
particular atom in the solid and they are more or
less free to move throughout the entire metal.
 Primary
+ + +
bond for
metals and
their alloys + + +

+ + +
 Metallic bond is nondirectional.

 Metalling bonding explains the heat and electric

conductivity of the metallic materials as well as their
ductility.
 Secondary Bonding

 Secondary bonding arises from interaction

between dipoles

 Electric dipoles are created in atoms or molecules when

positive and negative charge centers exist.

• Fluctuating dipoles

asymmetric electron ex: liquid H2

clouds H2 H2

+ - secondary + - H H H H
secondary
bonding bonding
 Secondary Bonding

• Permanent dipoles-molecule induced

secondary
-general case: + - bonding
+ -

secondary
-ex: liquid HCl H Cl bonding H Cl

-ex: polymer seco n

da r y
bo n d
ing

Ex: Hydrogen bond is special case of permenant dipole-

dipole interaction