Electric dipole (hyper)polarizabilities of selected X2Y 2 and X3Y3 (X = Al, Ga, In and Y = P, As): III-V semiconductor clusters. An ab initio comparative study

Journal of Physical Chemistry A

Volumn 112, Issue 51, 2008, Pages 13662-13671

  Karamanis, Panaghiotis ^a   Pouchan, Claude ^b   Leszczynskr, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SET EFFECTS; BASIS SETS; CCSD; COMPARATIVE STUDIES; CORE POTENTIALS; COUPLE CLUSTERS; COUPLED CLUSTERS; D ELECTRONS; ELECTRIC DIPOLES; ELECTRON CORRELATION EFFECTS; ELECTRON TRANSFERS; ELECTRONEGATIVE ATOMS; HYPERPOLARIZABILITIES; HYPERPOLARIZABILITY; MANY BODIES; NUCLEAR CHARGES; POLARIZABILITIES; POLARIZABILITY; PSEUDO POTENTIALS; RELATIVISTIC EFFECTS; RELATIVISTIC ELECTRONS; ROUGH ESTIMATIONS; SECOND HYPERPOLARIZABILITIES; SECOND ORDERS; SEMI-CONDUCTORS; SEMICONDUCTOR CLUSTERS; VALENCE ELECTRONS;

ALUMINA; ALUMINUM; ALUMINUM ARSENIDE; ATOMS; CORRELATION METHODS; ELECTRIC CONDUCTIVITY; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; ELECTRONS; GALLIUM PHOSPHIDE; INDIUM; INDIUM ARSENIDE; INDIUM PHOSPHIDE; OLIGOMERS; PERTURBATION TECHNIQUES; RELIABILITY THEORY; SEMICONDUCTING INDIUM; SEMICONDUCTOR MATERIALS; VANADIUM COMPOUNDS; YTTRIUM ALLOYS;

GALLIUM ALLOYS;

EID: 58149149633     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8071603     Document Type: Article

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58. 3h symmetry) imply strong electron charge transfer among the electronegative and electropositive atoms (for more details see ref 28). It is important to be noted that the discussed "charge transfer" is not related to the field induced charge transfer, which has been connected to the first hyperpolarizability (especially in the case of organic push pull molecules). This property is also of significant importance; however, it is not clear yet how the bonding features of a given cluster influence its magnitude. Work is in progress to indentify possible correlations between specific cluster features and the first hyperpolarizability. The considered cluster characteristics are the cluster size, the bonding, and the cluster shape.