Silicon epitaxy on hydrogen-terminated Si(001) surfaces has been studied using molecular dynamics simulations. Epitaxy on the dihydride-terminated Si(001 )-( 1 × 1) surface is inhibited for Si atoms at thermal energies due to strain hindrances created by hydrogen. At greater incident Si atom energies (2-10 eV), epitaxy proceeds primarily through "subplantation", i.e. subsurface implantation of ...

A comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions is presented. Herein, hydride and hydrogen atom transfer refer to reactions in which the electrons and protons transfer between the same donor and acceptor, while proton-coupled electron transfer (PCET) refers to reactions in which the electrons and protons transfer between different centers. Within these def...

The title compound, [ZnBr(C(9)H(6)NO)(C(9)H(7)NO)]·CH(3)OH, has its metal atom N,O-chelated by a neutral and a deproton-ated 8-hy-droxy-quinoline ligand. The hy-droxy unit of the neutral ligand is a hydrogen-bond donor to the methanol O atom and the alk-oxy O atom of the monoanionic ligand is a hydrogen-bond acceptor to the methanol O atom. In the crystal, adjacent mol-ecules are linked by thes...

The methyl-amino-propyl chain in the title compound, C(13)H(21)NO, adopts an extended zigzag conformation and the N atom shows a trigonal coordination. The N atom acts as hydrogen-bond acceptor to the hy-droxy group of an adjacent mol-ecule, generating a helical chain running along the b axis. The amino H atom is not involved in hydrogen bonding.

The two aromatic rings in the title compound, C(10)H(8)ClN(3), open the angle at the planar N atom to 128.00 (12)°. The amino N atom of one mol-ecule forms a hydrogen bond to the 1-N atom of an adjacent pyrimidyl ring, generating a hydrogen-bonded dimer.

In the title mol-ecule, C(13)H(16)O(4), the pyran ring is in a half-chair conformation. There is an intra-molecular hydrogen bond involving the ketone O atom and an H atom of a phenol group which forms an S(6) ring. The ketone O atom is also involved in an inter-molecular hydrogen bond with a different phenolic H atom of a symmetry-related mol-ecule, forming C(6) chains along the c-axis direction.

In the title compound, C(10)H(12)ClN(3)OS, the -C=N-N-C- chain bridging the ethyl-imino group and the benzene ring adopts an extended conformation with a C-N-N-C torsion angle of -171.98 (11)°. The imino H atom of the chain is a hydrogen-bond donor to the S atom of an inversion-related mol-ecule, forming a supra-molecular dimer. The hy-droxy H atom is intra-molecularly hydrogen bonded to the az...

It is known that the hydrogenlike atom can be studied as a Morse oscillator, then here we show that these fact leads to an interesting method to obtain the matrix elements for the Coulomb potential. c © Electronic Journal of Theoretical Physics. All rights reserved.

using ab initio calculations, the hydrogen desorption from magnesium hydride (mgh2) was studied. we presented the calculated nuclear quadrupole coupling constants (nqccs) of hydrogen atom in various systems of mgh2. the effect of interactions of some metal atoms as well as boron atom with mgh2 host matrix; (mgh2+m) nanostructures (m=al, ti, v, fe, ni and b); were studied and 2h-nqccs were calcu...

In the title ion-pair, C(22)H(29)Cl(2)N(4)O(2) (+)·C(2)F(3)O(2) (-), ammonium-carboxyl-ate N-H⋯O hydrogen bonds link two cations and two anions about a centre of inversion to generate a hydrogen-bonded tetramer. In the cation, one of the imino N atoms is protonated and donates a hydrogen bond to the O atom of the adjacent chloro-phenyl ring. The other imino N atom acts as a hydrogen-bond accept...