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Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1336664
Description: Density functional theory together with ab initio atomistic thermodynamics has been utilized to study the structures and stabilities of the low index CuCl surfaces. It is shown that the Cl-terminated ... More
Reviewed: Reviewed
Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1337199
Description: It is now well established that an isolated C-defect on the Si(001) surface corresponds to a dissociated water molecule with the H and OH species bonded to silicon atoms on the same side of two adjace... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1298262
Description: We show that the MBJLDA exchange and correlation potential proposed by Tran and Blaha for bulk materials [Phys. Rev. Lett. 2009, 102, 226401], combined with spin-orbit interactions and LDA pseudopoten... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1304230
Description: There is currently considerable interest in processes associated with the modification of germanium surfaces due to their potential application in electronic components such as MOSFETs. In this work, ... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1306098
Description: The adsorption of acetone on the Ge(001) surface has been investigated using density functional theory (DFT). We have considered a number of different possible adsorbate configurations corresponding t... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1303631
Description: The Si(111)2 × 1 surface has been widely studied via a range of different experimental and theoretical techniques, and found to adopt a π-bonded chain configuration. To determine an accurate electroni... More
Reviewed: Reviewed
Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1068042
Description: Using density functional theory and periodic slabs, we have studied water formation via HCl oxidation on the Cu(1 0 0) surface. We show that while adsorbed chlorine increases the stability of water on... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1300778
Description: The MBJLDA xc potential (modified Becke–Johnson exchange potential with local density approximation correlation) proposed by Tran and Blaha has been designed and shown to significantly improve the des... More
Reviewed: Reviewed
Date: 2012
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1307387
Description: Assembling molecular components into low-dimensional structures offers new opportunities for nanoscale device applications. Here we describe the self-assembly of indium atoms into metallic chains on t... More
Reviewed: Reviewed
Date: 2012
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1328193
Description: Quantum confinement effects on the electronic structure of thin Ge(001) slabs with one clean and one H-terminated surface are discussed based on density functional theory calculations for periodic sla... More
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1065836
Description: The effect of chlorine (Cl) chemisorption on the energetics and atomic structure of the Cu(001) surface over a wide range of chlorine pressures and temperatures has been studied using equilibrium ab i... More
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1065911
Description: The interaction of atomic chlorine with the Cu(110) surface is studied using density functional theory and ab initio atomistic thermodynamics. The calculated surface free energies of different Cl/Cu(1... More
Reviewed: Reviewed
Date: 2011
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/936276
Description: It has been observed in scanning tunneling microscopy (STM) that the adsorption of molecules on the (001) surface of a Group IV semiconductor can lead to an asymmetric ordering of the dimers immediate... More
Reviewed: Reviewed
Date: 2010
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/921628
Description: First-principles density functional theory and a periodic-slab model have been utilized to investigate the adsorption of a 2-chlorophenol molecule on a CuO(1 1 1) surface with a vacant Cu surface site... More
Reviewed: Reviewed
Date: 2010
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/930689
Description: In a recent paper, Sobotík and Ošt’ádal report scanning tunneling microscopy/spectroscopy (STM/STS) experiments in which the common C-defect of the silicon (1 0 0) surface is seen to undergo several s... More
Reviewed: Reviewed