Theory and Application For The Scanning Tunneling Microscope
Theory and Application For The Scanning Tunneling Microscope
One of the most fundamental problems in sur- The tunneling current by first-order perturba-
face physics is the determination of surface struc- tion theory is
ture. Recently a new and uniquely promising
technique, the scanning tunneling microscope"
I =(2me/I)g„„f (E„)[1 —f(E, + eV)]
(STM), was introduced. ' ' This method offers, x )Mq„~ 6(Ep-E„), (1
for the first time, the possibility of di~ect, ~eal-
sPace determination of surface structure, includ-
where f (E) is the Fermi function, V is the applied
voltage, M„, is the tunneling matrix element be-
ing nonperiodic structures. A small metal tip is
tween states g„of the probe and g, of the surface,
brought near enough to the surface that the vacu-
and E„ is the energy of state f„ in the absence of
um tunneling resistance between surface and tip
tunneling. Since the experiments are performed
is finite and measurable. The tip scans the sur-
at room temperature or below and at small volt-
face in two dimensions, while its height is ad-
justed to maintain a constant tunneling resistance. age (-10 meV for metal-metal tunneling), we
take the limits of small voltage and temperature,
The result is essentially a contour map of the
surface. I=(2&/ )e'VQp„)M~„~ 5(E„-EF)5(E~-EF), (2)
The one-dimensional tunneling problem (i.e. ,
where EF is the Fermi level. The essential prob-
through two-dimensionally-uniform barriers) has
'
been treated extensively, and field emission
lem is to calculate M„„. Bardeen' has shown that
from a tip is well understood. The usefulness of
STM stems from the fact that it is neither one-
.
M, =-(@'/2m) Jd~ (0, *~4. 0.&4 *)— , (3)
where the integral is over any surface lying en-
dimensional nor field emission, but is instead
sensitive to the full three-dimensional structure
tirely within the vacuum (barrier) region separat-
of the surface. Little is known about tunneling in
'
this case. Here we present the first quantitative
theory for the scanning tunneling microscope, and
apply the theory to Au(110). Results are in ex-
cellent agreement with experiment. We infer that
under actual experimental conditions of Ref. 4,
the tip was roughly 6 A from the surface and had
an effective radius of curvature of about 9 A.
Unfortunately, little is known about the struc-
ture of the tunneling probe tip, which is at pres-
ing the two sides. The quantity in parentheses is where D, is the density of states per unit volume
simply the current operator. of the probe tip. Note that (8) does not imply that
To evaluate M„„, we expand the surface wave the value of the surface wave function g, at r, is
function in the form physically relevant. The matrix element is deter-
' )' mined by an integral entirely within the gap re-
f =Q Qoao exp[ —(k + I k~(+ GI &]
gion. However, because of the analytic proper
x exp[i(k~~+ 6) x], ties of (4) and (5), the formal evaluation of P„at
~
(4)
distance R + d correctly describes the lateral
which is a completely general expression for g in averaging due to finite tip size.
the region of negligible potential. Here ~, is The spherical-tip approximation entered only in
sample volume, k = & '(2m+) "'
is the inverse the normalization of (5). The crucial approxima-
decay length for the wave functions in vacuum, y tion was evaluating the matrix element only for an
is the work function, kII is the surface Bloch s-wave tip wave function. The q dependence of
wave vector of the state, and G is a surface re- b(q) in (7) then cancelled that of the & derivative
ciprocal-lattice vector. For a nonperiodic sur- in the matrix element (8), so that (9) involved
face the sum over G becomes an integral. The only undistorted wave functions of the surface.
first few ~& are of order unity. For tip wave functions with angular dependence
The wave functions of the tip are, in general, (I &0), it is sufficient to include the m =0 term
not known. In the region of interest, however, (other m give a node towards the surface). In that
they have the asymptotic spherical form case the terms in the Fourier expansion of g, are
=0 '"ckRe (kIr-r I) 'e '' ' weighted by a factor -(1+@'/k')'" in the matrix
tP (5)
element, which for relevant values of q can be
where , is the probe volume, k is defined as .
neglected for small I (In the example below the
above, and R is the radius of curvature. (We as- relevant q'/k'= 0.1.) The tip model therefore be-
sume for simplicity that the work function p for comes less accurate for large R, where higher l
the tip is equal to that of the surface. ) The form values become more important. A more exact
is chosen to be correctly normalized when the treatment would probably be f ar less useful, since
parameter c, (which is determined by the tip it would require more specific information about
geometry, detailed electronic structure, and tip- the tip wave functions, and would not reduce to an
vacuum boundary condition) is of order 1, with explicit equation such as (9) or (10) and (11) be-
the assumption R»k '.
We have neglected the low.
possible angular dependence of g„, which intro- Substituting typical metallic values into (9), one
duces some quantitative modifications discussed obtains for the tunneling conductance
below.
o = 0.1R'e'
p(r, ;EF), (10)
We expand the tip wave function (5) in the same
form as the surface (4) using the fact that p(r„E) =El 4.(r.)l'5(E. -E),
(kr) 'e = Jd'qb( q) exp[- (k'+ q')"'I zI]
x exp(i q x), ~
(6)
where 0 is in , distances are in atomic units,
and energy in electron volts. Since P Pr, ) '
I I
—&o-"
16 -„o-~e
—)o-L
—14-«-" -15
LLJ
4 1O-'
M
CI
2 ~~
J~.
1g . i
oli i 1 (in lan)ad q (out of plane). Coontours
s ale. Pecul n
e — ar of the basis in d rg the exponent' ia 1 d eeay I.n-
roug s. Center of eurv 'ne.
ws dashed lin
'
gation amplitude e d ecreases exPonentially
o with error from thisis f'finite-interval a r
approximation can
'
resolution. Thisis Debye-Wailer-li
D ex- e
bee estimated n i at'ively and s
quantit
2001