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2.
Crit Care ; 27(1): 487, 2023 12 11.
Article in English | MEDLINE | ID: mdl-38082302

ABSTRACT

BACKGROUND: There is limited evidence to guide interventions that promote cost-effectiveness in adult intensive care units (ICU). The aim of this consensus statement is to identify globally applicable interventions for best ICU practice and provide guidance for judicious use of resources. METHODS: A three-round modified online Delphi process, using a web-based platform, sought consensus from 61 multidisciplinary ICU experts (physicians, nurses, allied health, administrators) from 21 countries. Round 1 was qualitative to ascertain opinions on cost-effectiveness criteria based on four key domains of high-value healthcare (foundational elements; infrastructure fundamentals; care delivery priorities; reliability and feedback). Round 2 was qualitative and quantitative, while round 3 was quantitative to reiterate and establish criteria. Both rounds 2 and 3 utilized a five-point Likert scale for voting. Consensus was considered when > 70% of the experts voted for a proposed intervention. Thereafter, the steering committee endorsed interventions that were identified as 'critical' by more than 50% of steering committee members. These interventions and experts' comments were summarized as final considerations for best practice. RESULTS: At the conclusion of round 3, consensus was obtained on 50 best practice considerations for cost-effectiveness in adult ICU. Finally, the steering committee endorsed 9 'critical' best practice considerations. This included adoption of a multidisciplinary ICU model of care, focus on staff training and competency assessment, ongoing quality audits, thus ensuring high quality of critical care services whether within or outside the four walls of ICUs, implementation of a dynamic staff roster, multidisciplinary approach to implementing end-of-life care, early mobilization and promoting international consensus efforts on the Green ICU concept. CONCLUSIONS: This Delphi study with international experts resulted in 9 consensus statements and best practice considerations promoting cost-effectiveness in adult ICUs. Stakeholders (government bodies, professional societies) must lead the efforts to identify locally applicable specifics while working within these best practice considerations with the available resources.


Subject(s)
Delivery of Health Care , Intensive Care Units , Adult , Humans , Cost-Benefit Analysis , Reproducibility of Results , Consensus , Delphi Technique
3.
Environ Geochem Health ; 45(11): 8403-8415, 2023 Nov.
Article in English | MEDLINE | ID: mdl-37624440

ABSTRACT

Exorbitant concentrations of toxic metals in the soil from anthropogenic activities are environmental hazards and key health risk concerns to humans. The subsistence food garden soils have minimum anthropogenic interventions. The ecotoxicological risk potentials of the metals in subsistence food garden settings are unexplored. The metals (Cr, Cu, Pb, and Ni) concentration were assessed in the surface soil fractions (2 mm and 0.2 mm) of food gardens (N = 20) on the floodplains of Watut River, Papua New Guinea. The threshold limits, index of geo-accumulation (Igeo), contamination factor (CF), pollution load index (PLI), and potential ecological risk index (PERI) served as potential risk indicators of metals. Regardless of soil particle size, the descending order of median metals concentration was Cr > Cu > Ni > Pb. The concentration of Cu and Ni in the soil particles exceeded the WHO threshold limits in 100% and 50% of the food garden soils, respectively. Metal enrichment led to severe pollution in 100% gardens (Igeo > 5). Cr, Cu, and Ni contamination factors were > 1 in 95% of the food gardens. The PERI values indicated a lower ecological risk of the metals (PERI < 100). The median concentration of Cu, Igeo, and CF values for Cu in the 2 mm soil particles were significantly greater than in 0.2 mm. The results suggested exposure of subsistence food gardens soils to geogenic metal contamination and the need to carefully choose appropriate soil particle size for the soil health assessments.


Subject(s)
Metals, Heavy , Soil Pollutants , Humans , Soil , Gardens , Rivers , Environmental Monitoring/methods , Metals, Heavy/toxicity , Metals, Heavy/analysis , Papua New Guinea , Lead , Risk Assessment , Soil Pollutants/toxicity , Soil Pollutants/analysis , China
4.
Indian J Crit Care Med ; 26(9): 1062, 2022 Sep.
Article in English | MEDLINE | ID: mdl-36213708

ABSTRACT

How to cite this article: Kumar A, Sabharwal P, Gupta P, Singh VK, Rao BK. Reply to Letter to the Editor: A Fatal Case of Acute Disseminated Encephalomyelitis-A Diagnosis to Ponder in Pandemic. Indian J Crit Care Med 2022;26(9):1062.

5.
Environ Monit Assess ; 194(4): 267, 2022 Mar 09.
Article in English | MEDLINE | ID: mdl-35262801

ABSTRACT

Soil erosion in semi-arid climate leading to the development of ravine lands is the most severe form of land degradation. Ravine lands are formed when soil is not fully covered by the vegetation throughout the year and sporadic vegetation is not able to bind the soil particles from being washed away by rainfall. Throughout the globe, ravine lands have severe limitations for their rehabilitation and sustainable utilization as a consequence of its unique topographical features. Climatic and edaphic stresses make crop production extremely challenging in these lands. Practicing sole cropping promotes erosion, produces low crop yield, utilizes high energy, and emits greenhouse gasses (GHGs). Tree cultivation either sole or in combination with crops (agroforestry) has a strong potential to control erosion, produce sustainable economic yield, reduce energy consumption, and sequester greater amount of atmospheric carbon dioxide in biomass and soil carbon pools besides providing various ecosystem services. Therefore, practicing agroforestry could be a promising approach to obtain the greater environmental and economic benefits in the ravine lands. The present study was conducted on three systems, i.e., sole crop cultivation (cowpea + castor), agroforestry (sapota + cowpea + castor), and sole sapota plantation, to evaluate their impact on soil erosion, runoff, system productivity, profitability, energetics, and carbon sequestration during the 4-year period (2017-2020). The results revealed that agroforestry reduced the total soil loss and runoff by 37.7% and 19.1%, respectively, compared to the sole crop cultivation. Likewise, the highest system productivity as cowpea equivalent yield (CEY) was obtained under agroforestry system that increased the CEY by 162% and 81.9%, compared to sole crop and sole tree plantation, respectively. The climate change mitigation potential in terms of net carbon balance was observed highest in sole tree plantation (8.4 t/ha) followed by agroforestry system (5.9 t/ha) and lowest in sole cropping system (-2.8 t/ha). Therefore, an agroforestry system could be recommended for controlling soil erosion, improving system productivity and profitability, and reducing energy consumption as well as mitigating climate change in ravine lands.


Subject(s)
Climate Change , Ecosystem , Agriculture , Environmental Monitoring , Soil , Soil Erosion
7.
Indian J Crit Care Med ; 24(Suppl 5): S225-S230, 2020 Nov.
Article in English | MEDLINE | ID: mdl-33354047

ABSTRACT

The management of coronavirus disease-2019 (COVID-19) is witnessing a change as we learn more about the pathophysiology and the severity of the disease. Several randomized controlled trials (RCTs) and meta-analysis have been published over the last few months. Several interventions and therapies which showed promise in the initial days of the pandemic have subsequently failed to show benefit in well-designed trials. Understanding of the methods of oxygen delivery and ventilation have also evolved over the past few months. The Indian Society of Critical Care Medicine (ISCCM) has reviewed the evidence that has emerged since the publication of its position statement in May and has put together an addendum of updated evidence. How to cite this article: Mehta Y, Chaudhry D, Abraham OC, Chacko J, Divatia J, Jagiasi B, et al. Critical Care for COVID-19 Affected Patients: Position Statement of the Indian Society of Critical Care Medicine. Indian J Crit Care Med 2020;24(Suppl 5):S225-S230.

8.
Bull Environ Contam Toxicol ; 105(4): 633-638, 2020 Oct.
Article in English | MEDLINE | ID: mdl-32960332

ABSTRACT

Waste disposal, metal plating, refineries, and mining operations frequently contaminate soils with nickel (Ni). We explored the effects of artificial Ni contamination (0, 56, and 180 mg Ni kg-1) on the soil biochemical indices. The lab experiment also investigated the possible use of kunai grass (Imperata cylindrica) biochar at a 0.75% dry weight basis to alleviate contamination effects. The biochemical indices such as dehydrogenase enzyme activity, acid phosphatase enzyme activity, and soil respiration rates were monitored in three replications. High level of Ni (180 mg kg-1) suppressed soil respiration rate by 37% and dehydrogenase activity by 62% up to 15 days. The acid phosphatase activity was not affected by Ni levels and was insensitive to Ni contamination. Biochar application to the Ni contaminated soil did not improve the soil's key biological properties. The beneficial effects of biochar could be limited to improvements in soil chemical properties and not on index biological properties.


Subject(s)
Nickel/analysis , Soil Pollutants/analysis , Charcoal , Mining , Poaceae , Soil/chemistry
9.
Indian J Crit Care Med ; 24(4): 222-241, 2020 Apr.
Article in English | MEDLINE | ID: mdl-32565632

ABSTRACT

The global pandemic involving severe acute respiratory syndrome-coronavirus-2 (SARS-COV-2) has stretched the limits of science. Ever since it emerged from the Wuhan province in China, it has spread across the world and has been fatal to about 4% of the victims. This position statement of the Indian Society of Critical Care Medicine represents the collective opinion of the experts chosen by the society. HOW TO CITE THIS ARTICLE: Mehta Y, Chaudhry D, Abraham OC, Chacko J, Divatia J, Jagiasi B, et al. Critical Care for COVID-19 Affected Patients: Position Statement of the Indian Society of Critical Care Medicine. Indian J Crit Care Med 2020;24(4):222-241.

10.
Indian J Crit Care Med ; 24(Suppl 1): S43-S60, 2020 Jan.
Article in English | MEDLINE | ID: mdl-32205956

ABSTRACT

BACKGROUND: Indian Society of Critical Care Medicine (ISCCM) guidelines on Planning and Designing Intensive care (ICU) were first developed in 2001 and later updated in 2007. These guidelines were adopted in India, many developing Nations and major Institutions including NABH. Various international professional bodies in critical care have their own position papers and guidelines on planning and designing of ICUs; being the professional body of intensivists in India ISCCM therefore addresses the subject in contemporary context relevant to our clinical practice, its variability according to specialty and subspecialty, quality, resource limitation, size and location of the institution. Aim: To have a consensus document reflecting the philosophy of ISCCM to deliver safe & quality Critical Care in India, taking into consideration the requirement of regulatory agencies (national & international) and need of people at large, including promotion of training, education and skill upgradation. It also aiming to promote leadership and development and managerial skill among the critical care team. Material and Methods: Extensive review of literature including search of databases in English language, resources of regulatory bodies, guidelines and recommendations of international critical care societies. National Survey of ISCCM members and experts to understand their viewpoints on respective issues. Visiting of different types and levels of ICUs by team members to understand prevailing practices, aspiration and Challenges. Several face to face meetings of the expert committee members in big and small groups with extensive discussions, presentations, brain storming and development of initial consensus draft. Discussion on draft through video conferencing, phone calls, Emails circulations, one to one discussion Result: Based upon extensive review, survey and input of experts' ICUs were categorized in to three levels suitable in Indian setting. Level III ICUs further divided into sub category A and B. Recommendations were grouped in to structure, equipment and services of ICU with consideration of variation in level of ICU of different category of hospitals. Conclusion: This paper summarizes consensus statement of various aspect of ICU planning and design. Defined mandatory and desirable standards of all level of ICUs and made recommendations regarding structure and layout of ICUs. Definition of intensive care and intensivist, planning for strength of ICU and requirement of manpower were also described. HOW TO CITE THIS ARTICLE: Rungta N, Zirpe KG, Dixit SB, Mehta Y, Chaudhry D, Govil D, et al. Indian Society of Critical Care Medicine Experts Committee Consensus Statement on ICU Planning and Designing, 2020. Indian J Crit Care Med 2020;24(Suppl 1):S43-S60.

11.
Indian J Med Microbiol ; 35(3): 369-375, 2017.
Article in English | MEDLINE | ID: mdl-29063881

ABSTRACT

BACKGROUND: Inappropriate use of antibiotics globally has been linked to increase in antibiotic resistance. OBJECTIVES: This interventional study assessed the impact of antibiotic prescription feedback and focus group discussions (FGD) on hospital-based prescribers before and after the FGD. STUDY DESIGN: The present study was performed at a tertiary care centre in New Delhi, wherein 45 units from surgical specialities were included for FGD. Thirty-five units were assessed for the antibiotic usage during 12 months pre-intervention and 3 and 6 months post-intervention period. The outcome measured was a change in antibiotic prescription rates reflected as daily defined doses per 100 bed days as defined by the World Health Organisation. RESULTS: Reduction in the level of antibiotic consumption was observed in 15 of 35 units (42.85%) during the 3 months post-intervention period, which was significant (P < 0.05) in 3/35 (8.57%) surgical units. A significant reduction (P < 0.05) was observed for the units of endoscopic gynaecology, super-speciality and transplant surgery units B and C, and orthopaedic unit C during the 6 months period. Decreasing trend (P < 0.05) was observed in 2/35 (5.71%) units during the entire period. Overall reduction of antibiotic consumption (1.88%) was observed, with an increase in the use of low-end antibiotics and a decrease in the use of high-end antibiotics. CONCLUSION: The present study clearly demonstrates a weak impact of FGD in changing antibiotic prescribing behaviour. Further analysis of the sustainability of FGD and its long-term impact on antimicrobial resistance needs to be evaluated. The effect of continuous educational sessions and multifaceted interventions cannot be ignored.


Subject(s)
Anti-Bacterial Agents/therapeutic use , Drug Utilization , Practice Patterns, Physicians' , Prescriptions/standards , Surgery Department, Hospital , Tertiary Care Centers , Behavior Therapy , Health Services Research , Humans , India
12.
Indian J Crit Care Med ; 21(3): 154-159, 2017 Mar.
Article in English | MEDLINE | ID: mdl-28400686

ABSTRACT

BACKGROUND: There is emergence of resistance to the last-line antibiotics such as carbapenems in Intensive Care Units (ICUs), leaving little effective therapeutic options. Since there are no more newer antibiotics in the armamentarium in the near future, it has become imperative that we harness the interdisciplinary knowledge for the best clinical outcome of the patient. AIMS: The aim of the conference was to utilize the synergies between the clinical microbiologists and critical care specialists for better patient care and clinical outcome. MATERIALS AND METHODS: A combined continuing medical education program (CME) under the aegis of the Indian Association of Medical Microbiologists - Delhi Chapter and the Indian Society of Critical Care Medicine, Delhi and national capital region was organized to share their expertise on the various topics covering epidemiology, diagnosis, management, and prevention of hospital-acquired infections in ICUs. RESULTS: It was agreed that synergy between the clinical microbiologists and critical care medicine is required in understanding the scope of laboratory tests, investigative pathway testing, hospital epidemiology, and optimum use of antibiotics. A consensus on the use of rapid diagnostics such as point-of-care tests, matrix-assisted laser desorption ionization-time of flight mass spectrometry, and molecular tests for the early diagnosis of infectious disease was made. It was agreed that stewardship activities along with hospital infection control practices should be further strengthened for better utilization of the antibiotics. Through this CME, we identified the barriers and actionables for appropriate antimicrobial usage in Indian ICUs. CONCLUSIONS: A close coordination between clinical microbiology and critical care medicine opens up avenues to improve antimicrobial prescription practices.

13.
Environ Monit Assess ; 188(10): 586, 2016 Oct.
Article in English | MEDLINE | ID: mdl-27663878

ABSTRACT

This study reports the heavy metal (Hg, Cd, Cr, Cu, and Pb) contamination risks to and safety of two species of fresh water fish (tilapia, Oreochromis mossambicus and carp, Cyprinus carpio) that are farmed in the Yonki Reservoir in the Eastern Highlands of Papua New Guinea (PNG). The upper reaches of the reservoir are affected by alluvial and large-scale gold mining activities. We also assessed heavy metal levels in the surface waters and sediments and in selected aquatic plant species from the reservoir and streams that intersect the gold mining areas. The water quality was acceptable, except for the Cr concentration, which exceeded the World Health Organization (WHO) standard for water contamination. The sediments were contaminated with Cd and Cu in most of the sampling stations along the upstream waters and the reservoir. The Cd concentration in the sediments exceeded the US Environmental Protection Agency's Sediment Quality Guideline (SQG) values, and the geoaccumulation index (Igeo) values indicated heavy to extreme pollution. In addition, the Cd, Cu, and Pb concentrations in aquatic plants exceeded the WHO guidelines for these contaminants. Between the fish species, tilapia accumulated significantly higher (P < 0.05) Cu in their organ tissues than carp, confirming the bioaccumulation of some metals in the aquatic fauna. The edible muscles of the fish specimens had metal concentrations below the maximum permissible levels established by statutory guidelines. In addition, a human health risk assessment, performed using the estimated weekly intake (EWI) values, indicated that farmed fish from the Yonki Reservoir are safe for human consumption.


Subject(s)
Aquaculture , Fresh Water/chemistry , Geologic Sediments/chemistry , Metals, Heavy/analysis , Mining , Water Pollutants, Chemical/analysis , Water Quality , Animals , Carps/metabolism , Diet , Fishes/metabolism , Food Safety , Gold , Humans , Papua New Guinea , Plants/metabolism , Risk Assessment , Seafood , Tilapia/metabolism , Tissue Distribution , United States , Water Pollution/analysis
14.
Br J Dermatol ; 173(4): 893-4, 2015 Oct.
Article in English | MEDLINE | ID: mdl-26511829
15.
Environ Monit Assess ; 187(1): 4181, 2015 Jan.
Article in English | MEDLINE | ID: mdl-25467414

ABSTRACT

Cyanide (CN) pollution was reported in the downstream areas of Watut and Markham Rivers due to effluent discharges from gold mining and processing activities of Hidden Valley mines in Morobe province of Papua New Guinea. We monitored free cyanide levels in Watut and Markham River waters randomly three times in years for 2 years (2012 and 2013). Besides, a short-term static laboratory study was conducted to evaluate the potential of river sediment to attenuate externally added cyanide, with and without the presence of biochar material. Results indicated that the free cyanide content ranged between 0.17 and 1.32 µg L(-1) in the river waters. The free cyanide content were found to be significantly (p < 0.05) greater in June (0.87 µg L(-1)) and May (0.77 µg L(-1)) months of 2012 and 2013, respectively, than the rest of the months. However, free cyanide levels in all four monitoring sites across three sampling intervals were lower than 0.20 mg L(-1) which is the maximum contaminant level (MCL) permitted according to US Environmental Protection Agency. Under laboratory conditions, the biochar-impregnated sediment showed ∼3 times more attenuation capacity for cyanide than non-amended sediment, thus indicating possibility of using biochar to cleanse cyanide from spills or other sources of pollution.


Subject(s)
Charcoal/chemistry , Cyanides/analysis , Environmental Monitoring , Mining , Rivers/chemistry , Water Pollutants, Chemical/analysis , Cyanides/chemistry , Environmental Restoration and Remediation/methods , Papua New Guinea , Water Pollutants, Chemical/chemistry
16.
Am J Infect Control ; 38(7): 535-9, 2010 Sep.
Article in English | MEDLINE | ID: mdl-20579772

ABSTRACT

BACKGROUND: Hand hygiene compliance among health care providers is considered to be the single most effective factor to reduce hospital acquired infections. Despite continuous education and awareness, compliance with hand hygiene guidelines has remained low, particularly during evening shifts. OBJECTIVE: Our objective was to determine the compliance with hand hygiene guidelines among doctors, nurses, and paramedical staff during day and night duties in a multidisciplinary intensive care unit (ICU). METHODS: We used a prospective, observational, 6-month study conducted in a 34-bed ICU within a tertiary care teaching hospital. All doctors, nurses, and paramedical staff in the ICU were included. An investigator, placed within the ICU setting, observed the hand hygiene practices during day and night. Day and night shift change times were 08:00 and 20:00 hours, respectively. RESULTS: Of the 5639 opportunities for hand hygiene, 3383 (59.9%) were properly performed. Overall rates of compliance were 66.1% for doctors, 60.7% for nurses, and 38.6% for paramedical staff. Hand hygiene compliance dropped during the night for doctors (81% vs 46%, respectively, P < .001), for nurses (64% vs 55%, respectively, P = .02), and for paramedical staff (44% vs 31%, respectively, P = .01). Characterization of noncompliance is as follows: "No handwashing after procedure" in 41%, "improper duration of handwashing" in 32%, and "no handwashing done at all" in 27% of the events. "No handwashing done at all" occurred in 55% of the time at night with doctors having the highest rate of noncompliance, making 163 (34%) contacts without handwashing. CONCLUSION: Whereas compliance with hand hygiene guidelines was lower at night compared with day, irrespective of discipline in all 3 groups of health care providers, both periods of compliance would benefit from additional training focusing on the importance of hand hygiene around the clock.


Subject(s)
Disinfection/statistics & numerical data , Guideline Adherence/statistics & numerical data , Hand Disinfection/methods , Health Personnel , Humans , Intensive Care Units , Prospective Studies
17.
J Assoc Physicians India ; 54: 361-5, 2006 May.
Article in English | MEDLINE | ID: mdl-16909731

ABSTRACT

BACKGROUND: Noninvasive positive pressure ventilation (NIPPV) has emerged as a significant advancement in the management of acute respiratory failure. OBJECTIVE: To identify factors, based on clinical and laboratory parameters, for predicting the outcome of NIPPV in patients with acute respiratory failure. MATERIALS AND METHODS: Fifty patients were included in the study. Inclusion criteria were RR>30 breaths/ min, PaO2<60mmHg, PaO2/FiO2<300, pCO2< or = 45mmHg and signs of increased work of breathing. Baseline clinical parameters and arterial blood gas (ABG) were recorded before initiating NIPPV. Clinical parameters including heart rate, respiratory rate, oxygen saturation and ABG was revaluated at 1, 4, 12, 24 hrs after initiation of NIPPV. Change in these parameters and need for intubation was evaluated. RESULTS: Of the 50 patients, 37 (74%) showed clinical and ABG improvement. Out of 13 (26%) patients who failed to respond, 7 (52%) needed endotracheal intubation within 1 hr. There was significant improvement in clinical and ABG parameters within 1st hr in success group and these parameters continues to improve even after 4 hrs of NIPPV treatment (p<0.05). Failure group had higher baseline heart rate than success group (p<0.05). CONCLUSION: Determination of baseline clinical factors such as heart rate and respiratory rate, available at the time of initiation and after a short period, can predict the likelihood of success or failure of NIPPV. As a result, delay in intubation can be avoided which itself is associated with significant mortality.


Subject(s)
Positive-Pressure Respiration , Respiratory Insufficiency/therapy , Acute Disease , Adult , Aged , Aged, 80 and over , Female , Follow-Up Studies , Humans , India , Male , Middle Aged , Prospective Studies , Respiratory Function Tests , Treatment Outcome
18.
J Phys Chem B ; 109(49): 23655-60, 2005 Dec 15.
Article in English | MEDLINE | ID: mdl-16375344

ABSTRACT

The pyrolytic fragmentation of cellulose in the presence of atomic palladium (Pd) and palladium(II) chloride (PdCl2) has been studied with use of hybrid density functional theory and cellobiose as a model for cellulose. The configuration changes in the host, rearrangement of geometries of the products, and the respective reaction energetics for different fragmentation pathways are analyzed. While Pd is found to undergo insertion at the beta-1,4-linkage oxygen (O1)-carbon (C-1) of the rings, Pd(II) chloride is observed to promote the cleavage of the chain as well as rearrangement of the rings. A detailed mechanism for the formation of levoglucosan from one of the fragments following the interaction with PdCl2 is also highlighted.


Subject(s)
Cellulose/chemistry , Computer Simulation , Models, Chemical , Palladium/chemistry , Cellobiose/chemistry
19.
J Chem Phys ; 123(7): 074329, 2005 Aug 15.
Article in English | MEDLINE | ID: mdl-16229592

ABSTRACT

Using a modified symbiotic genetic algorithm approach and many-body interatomic potential derived from first principles, we have calculated equilibrium geometries and binding energies of the ground-state and low-lying isomers of Be clusters containing up to 41 atoms. Molecular-dynamics study was also carried out to study the frequency of occurrence of the various geometrical isomers as these clusters are annealed during the simulation process. For a selected group of these clusters, higher-energy isomers were more often found than their ground-state structures due to large catchment areas. The accuracy of the above ground-state geometries and their corresponding binding energies were verified by carrying out separate ab initio calculations based on molecular-orbital approach and density-functional theory with generalized gradient approximation for exchange and correlation. The atomic orbitals were represented by a Gaussian 6-311G** basis, and the geometry optimization was carried out using the GAUSSIAN 98 code without any symmetry constraint. While the ground-state geometries and their corresponding binding energies obtained from ab initio calculations do not differ much from those obtained using the molecular-dynamics approach, the relative stability of the clusters and the energy gap between the highest occupied and the lowest unoccupied molecular orbitals show significant differences. The energy gaps, calculated using the density-functional theory, show distinct shell closure effects, namely, sharp drops in their values for Be clusters containing 2, 8, 20, 34, and 40 electrons. While these features may suggest that small Be clusters behave free-electron-like and, hence, are metallic, the evolution of the structure, binding energies, coordination numbers, and nearest-neighbor distances do not show any sign of convergence towards the bulk value. We also conclude that molecular-dynamics simulation based on many-body interatomic potentials may not always give the correct picture of the evolution of the structure and energetics of clusters although they may serve as a useful tool for obtaining starting geometries by efficiently searching a large part of the phase space.

20.
J Phys Chem A ; 109(41): 9220-5, 2005 Oct 20.
Article in English | MEDLINE | ID: mdl-16833261

ABSTRACT

Density functional theory (DFT) based theoretical calculations are performed to identify the ground-state geometries, the spin multiplicities, and the relevant energetics of neutral and positively charged Fe-corannulene complexes. Our calculations show that the on-top site of the six-membered ring (eta(6)) of corannulene molecule is the most preferred binding site for both Fe atom and Fe(+) ion. The electrostatic potential (ESP) surface picture is employed to explain the preference of the eta(6)- over the eta(5)-binding site (on-top site of central pentagon) of corannulene. Though in both neutral and cationic species the eta(6)-site is the most preferred binding site, the ground-state geometries of these complexes are different. The Fe(+) cation prefers to bind to the convex face of the corannulene, whereas the neutral Fe atom prefers slightly the concave to the convex face. The ionization-induced structural changes are reflected in the large energy difference between the vertical and adiabatic ionization potential values. We also show that the dissociation of Fe(+)-corannulene complex to corannulene + Fe(+) is just as likely as that to Fe + (corannulene)(+).


Subject(s)
Iron/chemistry , Polycyclic Aromatic Hydrocarbons/chemistry , Molecular Structure , Static Electricity
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