The bonding charge density of S-doped C-SWNT is shown in Fig. 4. We can see that there is bonding charge accumulation on the S atom resulting in the formation of unsaturated dangling bond in every S-doped case.
In addition, there are not obvious changes of bonding charge distribution between without and with applied electric field, reflecting small changes in structure as mentioned above.
The bonding between Cu and Zr is discussed based on the analyses of density of states and bonding charge densities in Cu5Zr and CuZr.
When external electric field is applied, bonding charge accumulation on the S atom where seems to have a repulsion interaction, which makes the wave functions redistribution at the sidewall of tube.
Ultrasoft and PAW pseudopotentials, as implemented in VASP, are used to calculate total energy, density of states and bonding charge densities of aluminides with B2 and L21 structures relevant to this research.
Edge energy, bonding charge density, band structure, density of states (DOS) and simulated scanning tunneling microscopy (STM) of four possible edge states of monolayer semiconductive PtS2 were systematically studied.
A combination of microscopy and first-principle calculations is used to study the bonding charge density in aluminum.
Furthermore, the intramolecular hydrogen bonding, charge distribution and electron delocalization of the drug were affected by this replacement.
Thus, the importance of long-range Coulomb with charge transfer interactions, covalent nature of bonds, charge dipole dipole and charge dipole quadruple (van der Waals) interaction, and the short-range overlap repulsive interaction up to second-neighbour ions is validated.
From Fig. 3a, b, it can be seen that there is no bonding charge to link the Tm and Zn (or Cd) and charge density distribution is spherically symmetric around each atom which indicates that atoms have ionic character.
The detailed analysis of the electronic structure, bonding, charge transfer and optical properties of FA (Rulis et al. 2004), as well as its NMR study under pressure (Pavan et al. 2012) is available as well.
