Chapter 2 — Nanosystems Intermolecular Forces and Potentials 43

Table 2. Some pair potential functions.

Name Form Applicable Range

Harmonic (1/2)K(r1 - r2)2 Intermediate (chemically bonded)
oscillator
Morse D[e −2a ( r1 − r2 ) − 2e−b( r1 − r2 ) ] Intermediate (chemically bonded)
n
m  m  ( m− n ) σ m σ n
Mie(*) [ ]  ε [( ) − ( ) ] Long-range (non-bonded)
(m − n)  n  r r

Coulomb q1q 2 Ionic bonding (partial or full

r electron transfer)

(*) Lennard-Jones is the special case of Mie when m=12, n=6.

After finishing these two tasks, it should be possible to build

sophisticated potential surfaces which are functions of, both, distance
and angles. These potentials could then be used to construct
intramolecular and intermolecular potentials. Both of them are of critical
importance for understanding and designing, for example, biochemical
molecules.
The obtained potentials could be used to calculate the images of the
nanostructures under investigation in different AFM scanning regimes
(analogous to those shown in Figure 5). Such theoretical images could be
verified with the highly accurate AFM measurements.

(a) (b)
Figure 5. Theoretical simulation of the scanning process at a constant height in the AFM
repulsive mode above the closely-packed surface. Both (a) 2-d and (b) 3-d images are
shown for the vertical force component acting on the AFM tip depending on its position
above a surface. In (a) the darker tone denotes weaker force and the lighter tone the
stronger force. Analogous but more complicated figures can be obtained for any model
potential describing the intermolecular interaction. Comparison of such kind of
theoretical figures with the experimental ones will help to make a choice of the most
adequate model of the potential.