Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Hydrogen inserted into the Si(100)-2x1-H surface: A first-principles
  study   An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has
been studied using the density functional theory. Hydrogen-induced defects were
considered in their neutral, negative, and positive charge states. It was found
that hydrogen atom forms a dihydride unit on the surface in the most stable
neutral and negative charge states. Hydrogen located in the groove between
dimer rows and bonded with a second-layer Si atom is also one of the most
stable negative charge states. In the positive charge state, hydrogen forms a
three-center bond inside a Si dimer, Si-H-Si, similar to the bulk case. A
comparison of simulated scanning tunneling microscopy (STM) images with
experimental data available in the literature showed that neutral and
negatively charged hydrogen-induced defects were already observed in
experiments. The results reveal that the adsorption position of an H atom
inserted into the Si(100)-2x1-H surface is determined by the charge state of
the hydrogen-induced defect.

1
The categories of this paper are: cs
7
The categories of this paper are: hep-th
35
The categories of this paper are: mtrl-th
2
The categories of this paper are: math
13
The categories of this paper are: quant-ph
18
The categories of this paper are: econ
14
The categories of this paper are: math-ph
15
The categories of this paper are: nucl-ex
3
The categories of this paper are: physics
6
The categories of this paper are: astro-ph
23
The categories of this paper are: solv-int
11
The categories of this paper are: hep-lat
22
The categories of this paper are: chao-dyn
24
The categories of this paper are: dg-ga
12
The categories of this paper are: nucl-th
34
The categories of this paper are: chem-ph