Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method
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چکیده
منابع مشابه
An Ab initio Investigation of Pyrene Electronic Structure
Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...
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Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a sizable band-gap renormalization of up to 0.7 eV due to hydrogen-bond quantum fluctuations. Our calculations lead to a band gap of 8.9 eV, i...
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Dipole-bound and valence-bound anions of thymine were characterised by means of state-of-the-art ab initio calculations. The dipole-bound anion of thymine is both vertically and adiabatically stable with adiabatic electron affinity of 51 meV. The valence-bound anion is also adiabatically stable, albeit only marginally. Its vertical stability of 501 meV is, however, higher than that of the dipol...
متن کاملan ab initio investigation of pyrene electronic structure
polycyclic aromatic hydrocarbons (pahs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. pahs originate from various sources. they are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. thepresent study reports an...
متن کاملAb Initio Electronic Structure of Anions
In characterizing anion states either experimentally or theoretically different techniques are required for bound and temporary or metastable anions. Anions that lie energetically above the ground state of the neutral molecule (or atom) are called temporary anions since they are unstable with respect to electron detachment. Temporary anions generally have lifetimes in the range of 10-13-10-16 s...
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ژورنال
عنوان ژورنال: Advances in Materials Science and Engineering
سال: 2012
ISSN: 1687-8434,1687-8442
DOI: 10.1155/2012/180679